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

C15H20ClN7OS — CID 71576957

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
SMILESCc1nsc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1Cl
InChIInChI=1S/C15H20ClN7OS/c1-7-11(16)14(25-23-7)21-13-8(12(18)24)6-19-15(22-13)20-10-5-3-2-4-9(10)17/h6,9-10H,2-5,17H2,1H3,(H2,18,24)(H2,19,20,21,22)/t9-,10+/m0/s1
InChIKeyNQXFTOKFNICDBA-VHSXEESVSA-N
MW381.89 g/mol
LogP2.42
Rot. Bonds5

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 71576957) has the molecular formula C15H20ClN7OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID71576957
Molecular FormulaC15H20ClN7OS
Molecular Weight381.89 g/mol
Exact Mass381.11
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
SMILESCc1nsc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1Cl
InChIInChI=1S/C15H20ClN7OS/c1-7-11(16)14(25-23-7)21-13-8(12(18)24)6-19-15(22-13)20-10-5-3-2-4-9(10)17/h6,9-10H,2-5,17H2,1H3,(H2,18,24)(H2,19,20,21,22)/t9-,10+/m0/s1
InChIKeyNQXFTOKFNICDBA-VHSXEESVSA-N
XLogP2.42
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.42
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-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide (CID 71576957) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide is Cc1nsc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1Cl.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is NQXFTOKFNICDBA-VHSXEESVSA-N. The full InChI is InChI=1S/C15H20ClN7OS/c1-7-11(16)14(25-23-7)21-13-8(12(18)24)6-19-15(22-13)20-10-5-3-2-4-9(10)17/h6,9-10H,2-5,17H2,1H3,(H2,18,24)(H2,19,20,21,22)/t9-,10+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 381.89 g/mol, XLogP of 2.42, 5 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-[(4-chloro-3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71576957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).