N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C38H41ClN8OS — CID 135175055

IUPACN-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNCc1ccc(-c2scnc2C)cc1OCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C38H41ClN8OS/c1-26-36(49-25-44-26)29-11-12-31(21-40-2)35(19-29)48-18-17-46-13-15-47(16-14-46)23-27-7-9-28(10-8-27)34-20-32-37(42-24-43-38(32)45-34)41-22-30-5-3-4-6-33(30)39/h3-12,19-20,24-25,40H,13-18,21-23H2,1-2H3,(H2,41,42,43,45)
InChIKeyAIOQGJJWNLGIPQ-UHFFFAOYSA-N
MW693.32 g/mol
LogP7.24
Rot. Bonds13

About N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 135175055) has the molecular formula C38H41ClN8OS and a molecular weight of 693.32 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID135175055
Molecular FormulaC38H41ClN8OS
Molecular Weight693.32 g/mol
Exact Mass692.28
IUPAC NameN-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNCc1ccc(-c2scnc2C)cc1OCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C38H41ClN8OS/c1-26-36(49-25-44-26)29-11-12-31(21-40-2)35(19-29)48-18-17-46-13-15-47(16-14-46)23-27-7-9-28(10-8-27)34-20-32-37(42-24-43-38(32)45-34)41-22-30-5-3-4-6-33(30)39/h3-12,19-20,24-25,40H,13-18,21-23H2,1-2H3,(H2,41,42,43,45)
InChIKeyAIOQGJJWNLGIPQ-UHFFFAOYSA-N
XLogP7.24
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.32
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 135175055) is N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CNCc1ccc(-c2scnc2C)cc1OCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AIOQGJJWNLGIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN8OS/c1-26-36(49-25-44-26)29-11-12-31(21-40-2)35(19-29)48-18-17-46-13-15-47(16-14-46)23-27-7-9-28(10-8-27)34-20-32-37(42-24-43-38(32)45-34)41-22-30-5-3-4-6-33(30)39/h3-12,19-20,24-25,40H,13-18,21-23H2,1-2H3,(H2,41,42,43,45).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 693.32 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-[4-[[4-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 135175055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).