2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide

C20H23N7O — CID 71577948

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ccncc2c1
InChIInChI=1S/C20H23N7O/c21-16-3-1-2-4-17(16)26-20-24-11-15(18(22)28)19(27-20)25-14-6-5-12-7-8-23-10-13(12)9-14/h5-11,16-17H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t16-,17+/m0/s1
InChIKeyZSKGBDBZTMVCAF-DLBZAZTESA-N
MW377.45 g/mol
LogP2.55
Rot. Bonds5

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 71577948) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
PubChem CID71577948
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ccncc2c1
InChIInChI=1S/C20H23N7O/c21-16-3-1-2-4-17(16)26-20-24-11-15(18(22)28)19(27-20)25-14-6-5-12-7-8-23-10-13(12)9-14/h5-11,16-17H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t16-,17+/m0/s1
InChIKeyZSKGBDBZTMVCAF-DLBZAZTESA-N
XLogP2.55
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide (CID 71577948) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ccncc2c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The InChIKey is ZSKGBDBZTMVCAF-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23N7O/c21-16-3-1-2-4-17(16)26-20-24-11-15(18(22)28)19(27-20)25-14-6-5-12-7-8-23-10-13(12)9-14/h5-11,16-17H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t16-,17+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71577948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).