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

C20H22FN7OS — CID 46183908

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1F
InChIInChI=1S/C20H22FN7OS/c21-13-7-11(17-9-30-10-25-17)5-6-15(13)26-19-12(18(23)29)8-24-20(28-19)27-16-4-2-1-3-14(16)22/h5-10,14,16H,1-4,22H2,(H2,23,29)(H2,24,26,27,28)/t14-,16+/m0/s1
InChIKeyQEKCDJFEGQUMRE-GOEBONIOSA-N
MW427.51 g/mol
LogP3.26
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46183908) has the molecular formula C20H22FN7OS and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46183908
Molecular FormulaC20H22FN7OS
Molecular Weight427.51 g/mol
Exact Mass427.16
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1F
InChIInChI=1S/C20H22FN7OS/c21-13-7-11(17-9-30-10-25-17)5-6-15(13)26-19-12(18(23)29)8-24-20(28-19)27-16-4-2-1-3-14(16)22/h5-10,14,16H,1-4,22H2,(H2,23,29)(H2,24,26,27,28)/t14-,16+/m0/s1
InChIKeyQEKCDJFEGQUMRE-GOEBONIOSA-N
XLogP3.26
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)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-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (CID 46183908) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1F.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is QEKCDJFEGQUMRE-GOEBONIOSA-N. The full InChI is InChI=1S/C20H22FN7OS/c21-13-7-11(17-9-30-10-25-17)5-6-15(13)26-19-12(18(23)29)8-24-20(28-19)27-16-4-2-1-3-14(16)22/h5-10,14,16H,1-4,22H2,(H2,23,29)(H2,24,26,27,28)/t14-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.26, 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-[2-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46183908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).