2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide

C21H25N7OS — CID 46184368

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1nc(-c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)c2)cs1
InChIInChI=1S/C21H25N7OS/c1-12-25-18(11-30-12)13-5-4-6-14(9-13)26-20-15(19(23)29)10-24-21(28-20)27-17-8-3-2-7-16(17)22/h4-6,9-11,16-17H,2-3,7-8,22H2,1H3,(H2,23,29)(H2,24,26,27,28)/t16-,17+/m0/s1
InChIKeyDNDHKAJNDKYQRW-DLBZAZTESA-N
MW423.55 g/mol
LogP3.43
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46184368) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46184368
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1nc(-c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)c2)cs1
InChIInChI=1S/C21H25N7OS/c1-12-25-18(11-30-12)13-5-4-6-14(9-13)26-20-15(19(23)29)10-24-21(28-20)27-17-8-3-2-7-16(17)22/h4-6,9-11,16-17H,2-3,7-8,22H2,1H3,(H2,23,29)(H2,24,26,27,28)/t16-,17+/m0/s1
InChIKeyDNDHKAJNDKYQRW-DLBZAZTESA-N
XLogP3.43
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.43
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-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (CID 46184368) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is Cc1nc(-c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)c2)cs1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is DNDHKAJNDKYQRW-DLBZAZTESA-N. The full InChI is InChI=1S/C21H25N7OS/c1-12-25-18(11-30-12)13-5-4-6-14(9-13)26-20-15(19(23)29)10-24-21(28-20)27-17-8-3-2-7-16(17)22/h4-6,9-11,16-17H,2-3,7-8,22H2,1H3,(H2,23,29)(H2,24,26,27,28)/t16-,17+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 423.55 g/mol, XLogP of 3.43, 6 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-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46184368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).