2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide

C28H29N7O2 — CID 57471958

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cccc(-n3ccccc3=O)c2)c1
InChIInChI=1S/C28H29N7O2/c29-23-11-1-2-12-24(23)33-28-31-17-22(26(30)37)27(34-28)32-20-9-5-7-18(15-20)19-8-6-10-21(16-19)35-14-4-3-13-25(35)36/h3-10,13-17,23-24H,1-2,11-12,29H2,(H2,30,37)(H2,31,32,33,34)/t23-,24+/m0/s1
InChIKeyGDFDZOYVDKUVNB-BJKOFHAPSA-N
MW495.59 g/mol
LogP3.82
Rot. Bonds7

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide (PubChem CID 57471958) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide
PubChem CID57471958
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cccc(-n3ccccc3=O)c2)c1
InChIInChI=1S/C28H29N7O2/c29-23-11-1-2-12-24(23)33-28-31-17-22(26(30)37)27(34-28)32-20-9-5-7-18(15-20)19-8-6-10-21(16-19)35-14-4-3-13-25(35)36/h3-10,13-17,23-24H,1-2,11-12,29H2,(H2,30,37)(H2,31,32,33,34)/t23-,24+/m0/s1
InChIKeyGDFDZOYVDKUVNB-BJKOFHAPSA-N
XLogP3.82
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide (CID 57471958) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cccc(-n3ccccc3=O)c2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide?
The InChIKey is GDFDZOYVDKUVNB-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H29N7O2/c29-23-11-1-2-12-24(23)33-28-31-17-22(26(30)37)27(34-28)32-20-9-5-7-18(15-20)19-8-6-10-21(16-19)35-14-4-3-13-25(35)36/h3-10,13-17,23-24H,1-2,11-12,29H2,(H2,30,37)(H2,31,32,33,34)/t23-,24+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[3-(2-oxo-1-pyridinyl)phenyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).