3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile

C22H21N7 — CID 118283552

IUPAC3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3cncc4cnc(N[C@@H]5CCCCC5N)nc34)c[nH]c2c1
InChIInChI=1S/C22H21N7/c23-8-13-5-6-15-16(12-26-20(15)7-13)17-11-25-9-14-10-27-22(29-21(14)17)28-19-4-2-1-3-18(19)24/h5-7,9-12,18-19,26H,1-4,24H2,(H,27,28,29)/t18?,19-/m1/s1
InChIKeyVSGUWCIIOAXJMW-MUMRKEEXSA-N
MW383.46 g/mol
LogP3.73
Rot. Bonds3

About 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile

3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile (PubChem CID 118283552) has the molecular formula C22H21N7 and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
PubChem CID118283552
Molecular FormulaC22H21N7
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3cncc4cnc(N[C@@H]5CCCCC5N)nc34)c[nH]c2c1
InChIInChI=1S/C22H21N7/c23-8-13-5-6-15-16(12-26-20(15)7-13)17-11-25-9-14-10-27-22(29-21(14)17)28-19-4-2-1-3-18(19)24/h5-7,9-12,18-19,26H,1-4,24H2,(H,27,28,29)/t18?,19-/m1/s1
InChIKeyVSGUWCIIOAXJMW-MUMRKEEXSA-N
XLogP3.73
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile (CID 118283552) is 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(-c3cncc4cnc(N[C@@H]5CCCCC5N)nc34)c[nH]c2c1.
What is the InChIKey of 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The InChIKey is VSGUWCIIOAXJMW-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H21N7/c23-8-13-5-6-15-16(12-26-20(15)7-13)17-11-25-9-14-10-27-22(29-21(14)17)28-19-4-2-1-3-18(19)24/h5-7,9-12,18-19,26H,1-4,24H2,(H,27,28,29)/t18?,19-/m1/s1.
What are the key properties of 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 118283552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).