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

C20H23N7OS — CID 44518817

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C20H23N7OS/c21-15-3-1-2-4-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-29-11-24-17/h5-11,15-16H,1-4,21H2,(H2,22,28)(H2,23,25,26,27)/t15-,16+/m0/s1
InChIKeyJJOJLCCCCSZRLG-JKSUJKDBSA-N
MW409.52 g/mol
LogP3.12
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44518817) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44518817
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C20H23N7OS/c21-15-3-1-2-4-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-29-11-24-17/h5-11,15-16H,1-4,21H2,(H2,22,28)(H2,23,25,26,27)/t15-,16+/m0/s1
InChIKeyJJOJLCCCCSZRLG-JKSUJKDBSA-N
XLogP3.12
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.12
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-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (CID 44518817) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JJOJLCCCCSZRLG-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H23N7OS/c21-15-3-1-2-4-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-29-11-24-17/h5-11,15-16H,1-4,21H2,(H2,22,28)(H2,23,25,26,27)/t15-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.12, 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-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44518817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).