6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide

C20H25N7O — CID 129192516

IUPAC6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide
SMILESCN[C@H]1CCCCC1Nc1ccc(C(N)=O)c(Nc2cnc3cc[nH]c3c2)n1
InChIInChI=1S/C20H25N7O/c1-22-14-4-2-3-5-16(14)26-18-7-6-13(19(21)28)20(27-18)25-12-10-17-15(24-11-12)8-9-23-17/h6-11,14,16,22-23H,2-5H2,1H3,(H2,21,28)(H2,25,26,27)/t14-,16?/m0/s1
InChIKeyWPRYZMRQQHPMKE-LBAUFKAWSA-N
MW379.47 g/mol
LogP2.74
Rot. Bonds6

About 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide

6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide (PubChem CID 129192516) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide
PubChem CID129192516
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide
SMILESCN[C@H]1CCCCC1Nc1ccc(C(N)=O)c(Nc2cnc3cc[nH]c3c2)n1
InChIInChI=1S/C20H25N7O/c1-22-14-4-2-3-5-16(14)26-18-7-6-13(19(21)28)20(27-18)25-12-10-17-15(24-11-12)8-9-23-17/h6-11,14,16,22-23H,2-5H2,1H3,(H2,21,28)(H2,25,26,27)/t14-,16?/m0/s1
InChIKeyWPRYZMRQQHPMKE-LBAUFKAWSA-N
XLogP2.74
TPSA120.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide (CID 129192516) is 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide is CN[C@H]1CCCCC1Nc1ccc(C(N)=O)c(Nc2cnc3cc[nH]c3c2)n1.
What is the InChIKey of 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is WPRYZMRQQHPMKE-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H25N7O/c1-22-14-4-2-3-5-16(14)26-18-7-6-13(19(21)28)20(27-18)25-12-10-17-15(24-11-12)8-9-23-17/h6-11,14,16,22-23H,2-5H2,1H3,(H2,21,28)(H2,25,26,27)/t14-,16?/m0/s1.
What are the key properties of 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide?
6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 129192516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).