2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

C18H22F2N6O — CID 56679797

IUPAC2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C18H22F2N6O/c1-10-3-2-4-11(7-10)24-16-12(15(22)27)9-23-17(26-16)25-14-8-18(19,20)6-5-13(14)21/h2-4,7,9,13-14H,5-6,8,21H2,1H3,(H2,22,27)(H2,23,24,25,26)/t13-,14+/m0/s1
InChIKeyDNSZJAFGHJNCIE-UONOGXRCSA-N
MW376.41 g/mol
LogP2.55
Rot. Bonds5

About 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 56679797) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID56679797
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C18H22F2N6O/c1-10-3-2-4-11(7-10)24-16-12(15(22)27)9-23-17(26-16)25-14-8-18(19,20)6-5-13(14)21/h2-4,7,9,13-14H,5-6,8,21H2,1H3,(H2,22,27)(H2,23,24,25,26)/t13-,14+/m0/s1
InChIKeyDNSZJAFGHJNCIE-UONOGXRCSA-N
XLogP2.55
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 163538424
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 56599745
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
CID 143890464
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 59199787

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 56679797) is 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is DNSZJAFGHJNCIE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-10-3-2-4-11(7-10)24-16-12(15(22)27)9-23-17(26-16)25-14-8-18(19,20)6-5-13(14)21/h2-4,7,9,13-14H,5-6,8,21H2,1H3,(H2,22,27)(H2,23,24,25,26)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 376.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 56679797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).