2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide

C26H27N7O — CID 57471938

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cnc3ccccc3c2)c1
InChIInChI=1S/C26H27N7O/c27-21-9-2-4-11-23(21)32-26-30-15-20(24(28)34)25(33-26)31-19-8-5-7-16(13-19)18-12-17-6-1-3-10-22(17)29-14-18/h1,3,5-8,10,12-15,21,23H,2,4,9,11,27H2,(H2,28,34)(H2,30,31,32,33)/t21-,23+/m0/s1
InChIKeyAWFSVLGTADSSBA-JTHBVZDNSA-N
MW453.55 g/mol
LogP4.22
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide (PubChem CID 57471938) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide
PubChem CID57471938
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cnc3ccccc3c2)c1
InChIInChI=1S/C26H27N7O/c27-21-9-2-4-11-23(21)32-26-30-15-20(24(28)34)25(33-26)31-19-8-5-7-16(13-19)18-12-17-6-1-3-10-22(17)29-14-18/h1,3,5-8,10,12-15,21,23H,2,4,9,11,27H2,(H2,28,34)(H2,30,31,32,33)/t21-,23+/m0/s1
InChIKeyAWFSVLGTADSSBA-JTHBVZDNSA-N
XLogP4.22
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.22
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-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide (CID 57471938) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cnc3ccccc3c2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is AWFSVLGTADSSBA-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H27N7O/c27-21-9-2-4-11-23(21)32-26-30-15-20(24(28)34)25(33-26)31-19-8-5-7-16(13-19)18-12-17-6-1-3-10-22(17)29-14-18/h1,3,5-8,10,12-15,21,23H,2,4,9,11,27H2,(H2,28,34)(H2,30,31,32,33)/t21-,23+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.22, 6 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-(3-quinolin-3-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 57471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).