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

C20H19N7O — CID 73054281

IUPAC3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
SMILESCOC[C@H](N)CNc1ncc2cncc(-c3c[nH]c4cc(C#N)ccc34)c2n1
InChIInChI=1S/C20H19N7O/c1-28-11-14(22)8-26-20-25-7-13-6-23-9-17(19(13)27-20)16-10-24-18-4-12(5-21)2-3-15(16)18/h2-4,6-7,9-10,14,24H,8,11,22H2,1H3,(H,25,26,27)/t14-/m1/s1
InChIKeyIBMYRHDXWURJKZ-CQSZACIVSA-N
MW373.42 g/mol
LogP2.43
Rot. Bonds6

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

3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile (PubChem CID 73054281) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
PubChem CID73054281
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
SMILESCOC[C@H](N)CNc1ncc2cncc(-c3c[nH]c4cc(C#N)ccc34)c2n1
InChIInChI=1S/C20H19N7O/c1-28-11-14(22)8-26-20-25-7-13-6-23-9-17(19(13)27-20)16-10-24-18-4-12(5-21)2-3-15(16)18/h2-4,6-7,9-10,14,24H,8,11,22H2,1H3,(H,25,26,27)/t14-/m1/s1
InChIKeyIBMYRHDXWURJKZ-CQSZACIVSA-N
XLogP2.43
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile (CID 73054281) is 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile is COC[C@H](N)CNc1ncc2cncc(-c3c[nH]c4cc(C#N)ccc34)c2n1.
What is the InChIKey of 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The InChIKey is IBMYRHDXWURJKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N7O/c1-28-11-14(22)8-26-20-25-7-13-6-23-9-17(19(13)27-20)16-10-24-18-4-12(5-21)2-3-15(16)18/h2-4,6-7,9-10,14,24H,8,11,22H2,1H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-2-amino-3-methoxypropyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 73054281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).