5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C25H34F3N9O2 — CID 69054708

IUPAC5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(N3CCN[C@H](C)C3)nc3c(CN4CCOCC4)nn(CCOCC(F)(F)F)c23)c1
InChIInChI=1S/C25H34F3N9O2/c1-17-3-4-30-20(13-17)31-23-22-21(32-24(33-23)36-6-5-29-18(2)14-36)19(15-35-7-10-38-11-8-35)34-37(22)9-12-39-16-25(26,27)28/h3-4,13,18,29H,5-12,14-16H2,1-2H3,(H,30,31,32,33)/t18-/m1/s1
InChIKeyJRNSTLILAGXOPA-GOSISDBHSA-N
MW549.60 g/mol
LogP2.48
Rot. Bonds9

About 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69054708) has the molecular formula C25H34F3N9O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69054708
Molecular FormulaC25H34F3N9O2
Molecular Weight549.60 g/mol
Exact Mass549.28
IUPAC Name5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(N3CCN[C@H](C)C3)nc3c(CN4CCOCC4)nn(CCOCC(F)(F)F)c23)c1
InChIInChI=1S/C25H34F3N9O2/c1-17-3-4-30-20(13-17)31-23-22-21(32-24(33-23)36-6-5-29-18(2)14-36)19(15-35-7-10-38-11-8-35)34-37(22)9-12-39-16-25(26,27)28/h3-4,13,18,29H,5-12,14-16H2,1-2H3,(H,30,31,32,33)/t18-/m1/s1
InChIKeyJRNSTLILAGXOPA-GOSISDBHSA-N
XLogP2.48
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 69054708) is 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccnc(Nc2nc(N3CCN[C@H](C)C3)nc3c(CN4CCOCC4)nn(CCOCC(F)(F)F)c23)c1.
What is the InChIKey of 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JRNSTLILAGXOPA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34F3N9O2/c1-17-3-4-30-20(13-17)31-23-22-21(32-24(33-23)36-6-5-29-18(2)14-36)19(15-35-7-10-38-11-8-35)34-37(22)9-12-39-16-25(26,27)28/h3-4,13,18,29H,5-12,14-16H2,1-2H3,(H,30,31,32,33)/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 549.60 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-methylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)-3-(morpholin-4-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69054708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).