(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C20H23F3N8O2 — CID 129097020

IUPAC(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)N1CCN(c2nc(N)nc3cn(C)nc23)[C@@H](C)C1
InChIInChI=1S/C20H23F3N8O2/c1-11-8-13(33-20(21,22)23)4-5-14(11)26-19(32)30-6-7-31(12(2)9-30)17-16-15(10-29(3)28-16)25-18(24)27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H2,24,25)(H,26,32)/t12-/m0/s1
InChIKeyVJSMYAMTDCWPHS-LBPRGKRZSA-N
MW464.45 g/mol
LogP2.90
Rot. Bonds3

About (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 129097020) has the molecular formula C20H23F3N8O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID129097020
Molecular FormulaC20H23F3N8O2
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)N1CCN(c2nc(N)nc3cn(C)nc23)[C@@H](C)C1
InChIInChI=1S/C20H23F3N8O2/c1-11-8-13(33-20(21,22)23)4-5-14(11)26-19(32)30-6-7-31(12(2)9-30)17-16-15(10-29(3)28-16)25-18(24)27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H2,24,25)(H,26,32)/t12-/m0/s1
InChIKeyVJSMYAMTDCWPHS-LBPRGKRZSA-N
XLogP2.90
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097013
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
(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)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
(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-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443936
[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
[3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate
CID 122444013
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 122443883
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (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) is (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is Cc1cc(OC(F)(F)F)ccc1NC(=O)N1CCN(c2nc(N)nc3cn(C)nc23)[C@@H](C)C1.
What is the InChIKey of (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is VJSMYAMTDCWPHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F3N8O2/c1-11-8-13(33-20(21,22)23)4-5-14(11)26-19(32)30-6-7-31(12(2)9-30)17-16-15(10-29(3)28-16)25-18(24)27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H2,24,25)(H,26,32)/t12-/m0/s1.
What are the key properties of (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 129097020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).