(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide

C21H26F2N10O — CID 129097033

IUPAC(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
SMILESCc1nc(N2CC(F)(F)C2)ccc1NC(=O)N1CCN(c2nc(N)nc3cnn(C)c23)[C@@H](C)C1
InChIInChI=1S/C21H26F2N10O/c1-12-9-31(6-7-33(12)18-17-15(8-25-30(17)3)27-19(24)29-18)20(34)28-14-4-5-16(26-13(14)2)32-10-21(22,23)11-32/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,28,34)(H2,24,27,29)/t12-/m0/s1
InChIKeyLHSVIJTVWBOIGI-LBPRGKRZSA-N
MW472.50 g/mol
LogP1.85
Rot. Bonds3

About (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide

(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide (PubChem CID 129097033) has the molecular formula C21H26F2N10O and a molecular weight of 472.50 g/mol. Its IUPAC name is (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
PubChem CID129097033
Molecular FormulaC21H26F2N10O
Molecular Weight472.50 g/mol
Exact Mass472.23
IUPAC Name(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
SMILESCc1nc(N2CC(F)(F)C2)ccc1NC(=O)N1CCN(c2nc(N)nc3cnn(C)c23)[C@@H](C)C1
InChIInChI=1S/C21H26F2N10O/c1-12-9-31(6-7-33(12)18-17-15(8-25-30(17)3)27-19(24)29-18)20(34)28-14-4-5-16(26-13(14)2)32-10-21(22,23)11-32/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,28,34)(H2,24,27,29)/t12-/m0/s1
InChIKeyLHSVIJTVWBOIGI-LBPRGKRZSA-N
XLogP1.85
TPSA121.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097013
(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097051
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 122443880
(3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide
CID 121452493
(3S)-4-(6-amino-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-[6-(dimethylamino)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 129072911
(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid
CID 129097052
(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129097020
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 122444077
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443936
4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-5-yl)-3-methylpiperazine-1-carboxamide
CID 121452565
N-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 166228625
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide (CID 129097033) is (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide is Cc1nc(N2CC(F)(F)C2)ccc1NC(=O)N1CCN(c2nc(N)nc3cnn(C)c23)[C@@H](C)C1.
What is the InChIKey of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is LHSVIJTVWBOIGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26F2N10O/c1-12-9-31(6-7-33(12)18-17-15(8-25-30(17)3)27-19(24)29-18)20(34)28-14-4-5-16(26-13(14)2)32-10-21(22,23)11-32/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,28,34)(H2,24,27,29)/t12-/m0/s1.
What are the key properties of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide?
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129097033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).