2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide

C27H33N7O2 — CID 57471959

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C27H33N7O2/c28-23-6-1-2-7-24(23)32-27-30-17-22(25(29)35)26(33-27)31-20-5-3-4-19(16-20)18-8-10-21(11-9-18)34-12-14-36-15-13-34/h3-5,8-11,16-17,23-24H,1-2,6-7,12-15,28H2,(H2,29,35)(H2,30,31,32,33)/t23-,24+/m0/s1
InChIKeyAQOFIIVQSQJDFD-BJKOFHAPSA-N
MW487.61 g/mol
LogP3.50
Rot. Bonds7

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471959) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
PubChem CID57471959
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C27H33N7O2/c28-23-6-1-2-7-24(23)32-27-30-17-22(25(29)35)26(33-27)31-20-5-3-4-19(16-20)18-8-10-21(11-9-18)34-12-14-36-15-13-34/h3-5,8-11,16-17,23-24H,1-2,6-7,12-15,28H2,(H2,29,35)(H2,30,31,32,33)/t23-,24+/m0/s1
InChIKeyAQOFIIVQSQJDFD-BJKOFHAPSA-N
XLogP3.50
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide (CID 57471959) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is AQOFIIVQSQJDFD-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33N7O2/c28-23-6-1-2-7-24(23)32-27-30-17-22(25(29)35)26(33-27)31-20-5-3-4-19(16-20)18-8-10-21(11-9-18)34-12-14-36-15-13-34/h3-5,8-11,16-17,23-24H,1-2,6-7,12-15,28H2,(H2,29,35)(H2,30,31,32,33)/t23-,24+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.50, 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-(4-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).