N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide

C117H109ClF8N24O4S — CID 173243108

IUPACN-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide
SMILESCc1ccc(C(N)=O)c(-c2ccc3[nH]c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc4c3c2)c1.Fc1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccc(NCc5ccccc5)cc34)CC2)cc1F.O=C(Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)c1ccc(Cl)cc1.O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIInChI=1S/C30H28F2N6O.C29H25ClF2N6O.C29H28F2N6O2S.C29H28F2N6/c1-18-2-5-21(29(33)39)22(14-18)20-4-7-26-23(16-20)27-28(36-26)30(35-17-34-27)38-12-10-37(11-13-38)9-8-19-3-6-24(31)25(32)15-19;30-20-4-2-19(3-5-20)29(39)35-21-6-8-25-22(16-21)26-27(36-25)28(34-17-33-26)38-13-11-37(12-14-38)10-9-18-1-7-23(31)24(32)15-18;30-24-8-6-20(16-25(24)31)10-11-36-12-14-37(15-13-36)29-28-27(32-19-33-29)23-17-22(7-9-26(23)34-28)35-40(38,39)18-21-4-2-1-3-5-21;30-24-8-6-20(16-25(24)31)10-11-36-12-14-37(15-13-36)29-28-27(33-19-34-29)23-17-22(7-9-26(23)35-28)32-18-21-4-2-1-3-5-21/h2-7,14-17,36H,8-13H2,1H3,(H2,33,39);1-8,15-17,36H,9-14H2,(H,35,39);1-9,16-17,19,34-35H,10-15,18H2;1-9,16-17,19,32,35H,10-15,18H2
InChIKeyXFIBUSNDEOZSON-UHFFFAOYSA-N
MW2134.83 g/mol
LogP20.55
Rot. Bonds27

About N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide

N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide (PubChem CID 173243108) has the molecular formula C117H109ClF8N24O4S and a molecular weight of 2134.83 g/mol. Its IUPAC name is N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide
PubChem CID173243108
Molecular FormulaC117H109ClF8N24O4S
Molecular Weight2134.83 g/mol
Exact Mass2132.83
IUPAC NameN-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide
SMILESCc1ccc(C(N)=O)c(-c2ccc3[nH]c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc4c3c2)c1.Fc1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccc(NCc5ccccc5)cc34)CC2)cc1F.O=C(Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)c1ccc(Cl)cc1.O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIInChI=1S/C30H28F2N6O.C29H25ClF2N6O.C29H28F2N6O2S.C29H28F2N6/c1-18-2-5-21(29(33)39)22(14-18)20-4-7-26-23(16-20)27-28(36-26)30(35-17-34-27)38-12-10-37(11-13-38)9-8-19-3-6-24(31)25(32)15-19;30-20-4-2-19(3-5-20)29(39)35-21-6-8-25-22(16-21)26-27(36-25)28(34-17-33-26)38-13-11-37(12-14-38)10-9-18-1-7-23(31)24(32)15-18;30-24-8-6-20(16-25(24)31)10-11-36-12-14-37(15-13-36)29-28-27(32-19-33-29)23-17-22(7-9-26(23)34-28)35-40(38,39)18-21-4-2-1-3-5-21;30-24-8-6-20(16-25(24)31)10-11-36-12-14-37(15-13-36)29-28-27(33-19-34-29)23-17-22(7-9-26(23)35-28)32-18-21-4-2-1-3-5-21/h2-7,14-17,36H,8-13H2,1H3,(H2,33,39);1-8,15-17,36H,9-14H2,(H,35,39);1-9,16-17,19,34-35H,10-15,18H2;1-9,16-17,19,32,35H,10-15,18H2
InChIKeyXFIBUSNDEOZSON-UHFFFAOYSA-N
XLogP20.55
TPSA322.59 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002134.83
LogP ≤ 520.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide (CID 173243108) is N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide is Cc1ccc(C(N)=O)c(-c2ccc3[nH]c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc4c3c2)c1.Fc1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccc(NCc5ccccc5)cc34)CC2)cc1F.O=C(Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)c1ccc(Cl)cc1.O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1.
What is the InChIKey of N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide?
The InChIKey is XFIBUSNDEOZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O.C29H25ClF2N6O.C29H28F2N6O2S.C29H28F2N6/c1-18-2-5-21(29(33)39)22(14-18)20-4-7-26-23(16-20)27-28(36-26)30(35-17-34-27)38-12-10-37(11-13-38)9-8-19-3-6-24(31)25(32)15-19;30-20-4-2-19(3-5-20)29(39)35-21-6-8-25-22(16-21)26-27(36-25)28(34-17-33-26)38-13-11-37(12-14-38)10-9-18-1-7-23(31)24(32)15-18;30-24-8-6-20(16-25(24)31)10-11-36-12-14-37(15-13-36)29-28-27(32-19-33-29)23-17-22(7-9-26(23)34-28)35-40(38,39)18-21-4-2-1-3-5-21;30-24-8-6-20(16-25(24)31)10-11-36-12-14-37(15-13-36)29-28-27(33-19-34-29)23-17-22(7-9-26(23)35-28)32-18-21-4-2-1-3-5-21/h2-7,14-17,36H,8-13H2,1H3,(H2,33,39);1-8,15-17,36H,9-14H2,(H,35,39);1-9,16-17,19,34-35H,10-15,18H2;1-9,16-17,19,32,35H,10-15,18H2.
What are the key properties of N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide?
N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide has a molecular weight of 2134.83 g/mol, XLogP of 20.55, 27 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-amine;4-chloro-N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]benzamide;2-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-4-methylbenzamide;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 173243108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).