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

C21H24N6OS — CID 46184607

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cccs2)cc1
InChIInChI=1S/C21H24N6OS/c22-16-4-1-2-5-17(16)26-21-24-12-15(19(23)28)20(27-21)25-14-9-7-13(8-10-14)18-6-3-11-29-18/h3,6-12,16-17H,1-2,4-5,22H2,(H2,23,28)(H2,24,25,26,27)/t16-,17+/m0/s1
InChIKeyPMLWJGYDXBOHGB-DLBZAZTESA-N
MW408.53 g/mol
LogP3.73
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 46184607) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID46184607
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cccs2)cc1
InChIInChI=1S/C21H24N6OS/c22-16-4-1-2-5-17(16)26-21-24-12-15(19(23)28)20(27-21)25-14-9-7-13(8-10-14)18-6-3-11-29-18/h3,6-12,16-17H,1-2,4-5,22H2,(H2,23,28)(H2,24,25,26,27)/t16-,17+/m0/s1
InChIKeyPMLWJGYDXBOHGB-DLBZAZTESA-N
XLogP3.73
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.73
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-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide (CID 46184607) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cccs2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is PMLWJGYDXBOHGB-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24N6OS/c22-16-4-1-2-5-17(16)26-21-24-12-15(19(23)28)20(27-21)25-14-9-7-13(8-10-14)18-6-3-11-29-18/h3,6-12,16-17H,1-2,4-5,22H2,(H2,23,28)(H2,24,25,26,27)/t16-,17+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.73, 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-(4-thiophen-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 46184607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).