1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile

C27H30N8 — CID 142493253

IUPAC1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ccncn3)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)nc1
InChIInChI=1S/C27H30N8/c1-19-21(17-34-11-8-22(9-12-34)33-27-6-10-30-18-32-27)3-4-25-24(19)14-23(15-28)35(25)13-7-20-2-5-26(29)31-16-20/h2-6,10,14,16,18,22H,7-9,11-13,17H2,1H3,(H2,29,31)(H,30,32,33)
InChIKeyQYMYLMMBJWTJMR-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.91
Rot. Bonds7

About 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 142493253) has the molecular formula C27H30N8 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID142493253
Molecular FormulaC27H30N8
Molecular Weight466.59 g/mol
Exact Mass466.26
IUPAC Name1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ccncn3)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)nc1
InChIInChI=1S/C27H30N8/c1-19-21(17-34-11-8-22(9-12-34)33-27-6-10-30-18-32-27)3-4-25-24(19)14-23(15-28)35(25)13-7-20-2-5-26(29)31-16-20/h2-6,10,14,16,18,22H,7-9,11-13,17H2,1H3,(H2,29,31)(H,30,32,33)
InChIKeyQYMYLMMBJWTJMR-UHFFFAOYSA-N
XLogP3.91
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-amino-3-cyanophenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130380877
4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 142493195
1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118950457
N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-ethoxyphenyl]prop-2-enamide
CID 170063591
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440637
N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide
CID 130376168
5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
CID 170062352
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118888674
1-[2-(4-aminophenyl)-2-hydroxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118950539
4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375993
4-methyl-1-[2-(1-propanoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039396
1-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile (CID 142493253) is 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ccncn3)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)nc1.
What is the InChIKey of 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is QYMYLMMBJWTJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8/c1-19-21(17-34-11-8-22(9-12-34)33-27-6-10-30-18-32-27)3-4-25-24(19)14-23(15-28)35(25)13-7-20-2-5-26(29)31-16-20/h2-6,10,14,16,18,22H,7-9,11-13,17H2,1H3,(H2,29,31)(H,30,32,33).
What are the key properties of 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-amino-3-pyridinyl)ethyl]-4-methyl-5-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 142493253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).