4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide

C29H27F2N7O — CID 11168500

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide
SMILESNC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIInChI=1S/C29H27F2N7O/c30-22-5-4-19(16-23(22)31)8-11-36-12-14-37(15-13-36)29-27-26(34-18-35-29)25-21(28(32)39)2-1-3-24(25)38(27)17-20-6-9-33-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2,(H2,32,39)
InChIKeyBLIMNWSQDQYNMP-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.77
Rot. Bonds7

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide (PubChem CID 11168500) has the molecular formula C29H27F2N7O and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide
PubChem CID11168500
Molecular FormulaC29H27F2N7O
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide
SMILESNC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIInChI=1S/C29H27F2N7O/c30-22-5-4-19(16-23(22)31)8-11-36-12-14-37(15-13-36)29-27-26(34-18-35-29)25-21(28(32)39)2-1-3-24(25)38(27)17-20-6-9-33-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2,(H2,32,39)
InChIKeyBLIMNWSQDQYNMP-UHFFFAOYSA-N
XLogP3.77
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
1-(4-(Benzylamino)-5,6,7,8-Tetrahydropyrido[2,3-D]Pyrimidin-2-Yl)-2-Methyl-1H-Indole-4-Carboxamide
CID 122685543
IC 87114
CID 9908783
Nilotinib Hydrochloride Anhydrous
CID 16006490
(3R)-1-(2-(1-((4-fluorophenyl)methyl)-1H-indol-2-yl)-3-methylimidazo(1,2-a)pyridine-7-carbonyl)piperidin-3-amine
CID 138578805
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
AP-24226
CID 25210550
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide (CID 11168500) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide is NC(=O)c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?
The InChIKey is BLIMNWSQDQYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O/c30-22-5-4-19(16-23(22)31)8-11-36-12-14-37(15-13-36)29-27-26(34-18-35-29)25-21(28(32)39)2-1-3-24(25)38(27)17-20-6-9-33-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2,(H2,32,39).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole-9-carboxamide is sourced from PubChem (CID 11168500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).