2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide

C19H21F2N7OS — CID 123739081

IUPAC2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide
SMILESCNC1C(Nc2ncc(C(N)=O)c(Nc3csc4ncccc34)n2)CCCC1(F)F
InChIInChI=1S/C19H21F2N7OS/c1-23-14-12(5-2-6-19(14,20)21)27-18-25-8-11(15(22)29)16(28-18)26-13-9-30-17-10(13)4-3-7-24-17/h3-4,7-9,12,14,23H,2,5-6H2,1H3,(H2,22,29)(H2,25,26,27,28)
InChIKeyOHGBUOAFHNTGFO-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.12
Rot. Bonds6

About 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide

2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide (PubChem CID 123739081) has the molecular formula C19H21F2N7OS and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide
PubChem CID123739081
Molecular FormulaC19H21F2N7OS
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide
SMILESCNC1C(Nc2ncc(C(N)=O)c(Nc3csc4ncccc34)n2)CCCC1(F)F
InChIInChI=1S/C19H21F2N7OS/c1-23-14-12(5-2-6-19(14,20)21)27-18-25-8-11(15(22)29)16(28-18)26-13-9-30-17-10(13)4-3-7-24-17/h3-4,7-9,12,14,23H,2,5-6H2,1H3,(H2,22,29)(H2,25,26,27,28)
InChIKeyOHGBUOAFHNTGFO-UHFFFAOYSA-N
XLogP3.12
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[(3-aminooxan-4-yl)amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide
CID 123302615
2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192405
6-[[(1R)-2-(aminomethyl)cyclohexyl]amino]-5-fluoro-2-(thieno[2,3-b]pyridin-3-ylamino)pyridine-3-carboxamide
CID 69284913
6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 129192227
2-(3-chloroanilino)-6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192978
6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide
CID 147481318
6-[(1-amino-1-oxobutan-2-yl)-methylamino]-2-(thieno[2,3-b]pyridin-3-ylamino)pyridine-3-carboxamide
CID 123617312
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71576960
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-[[(1S)-2-aminocyclohexyl]amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
CID 67185316
4-anilino-2-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 123646313
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide (CID 123739081) is 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide is CNC1C(Nc2ncc(C(N)=O)c(Nc3csc4ncccc34)n2)CCCC1(F)F.
What is the InChIKey of 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide?
The InChIKey is OHGBUOAFHNTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7OS/c1-23-14-12(5-2-6-19(14,20)21)27-18-25-8-11(15(22)29)16(28-18)26-13-9-30-17-10(13)4-3-7-24-17/h3-4,7-9,12,14,23H,2,5-6H2,1H3,(H2,22,29)(H2,25,26,27,28).
What are the key properties of 2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide?
2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide has a molecular weight of 433.49 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-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 123739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).