2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C19H21F2N9O — CID 71576960

IUPAC2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCC(F)(F)[C@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C19H21F2N9O/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29)/t14-,15-/m0/s1
InChIKeyNRLYHJYEHKEPHW-GJZGRUSLSA-N
MW429.44 g/mol
LogP1.83
Rot. Bonds6

About 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 71576960) has the molecular formula C19H21F2N9O and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID71576960
Molecular FormulaC19H21F2N9O
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCC(F)(F)[C@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C19H21F2N9O/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29)/t14-,15-/m0/s1
InChIKeyNRLYHJYEHKEPHW-GJZGRUSLSA-N
XLogP1.83
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335964
1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
CID 59199821
1-[2-[[(1R,2S)-2-amino-3-methylcyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
CID 67476983
tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate
CID 123343933
2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71577369
2-[[(1R,2S)-2-aminocyclohexyl]amino]-6-[3-(triazol-2-yl)anilino]pyridine-3,5-dicarboxamide
CID 69284244
2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 143890456
2-[(2-amino-2-oxoethyl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57472102
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59199677
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 71576960) is 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@H]2CCCC(F)(F)[C@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is NRLYHJYEHKEPHW-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H21F2N9O/c20-19(21)6-2-5-14(15(19)22)28-18-24-10-13(16(23)31)17(29-18)27-11-3-1-4-12(9-11)30-25-7-8-26-30/h1,3-4,7-10,14-15H,2,5-6,22H2,(H2,23,31)(H2,24,27,28,29)/t14-,15-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71576960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).