3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C18H22F3N9O — CID 143221102

IUPAC3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESC[C@H]1CN(c2nn(CCOCC(F)(F)F)c3c(Nc4ccncn4)ncnc23)CCN1
InChIInChI=1S/C18H22F3N9O/c1-12-8-29(5-4-23-12)17-14-15(30(28-17)6-7-31-9-18(19,20)21)16(26-11-25-14)27-13-2-3-22-10-24-13/h2-3,10-12,23H,4-9H2,1H3,(H,22,24,25,26,27)/t12-/m0/s1
InChIKeyKSJODKOJNDXDKY-LBPRGKRZSA-N
MW437.43 g/mol
LogP1.74
Rot. Bonds7

About 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 143221102) has the molecular formula C18H22F3N9O and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID143221102
Molecular FormulaC18H22F3N9O
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC Name3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESC[C@H]1CN(c2nn(CCOCC(F)(F)F)c3c(Nc4ccncn4)ncnc23)CCN1
InChIInChI=1S/C18H22F3N9O/c1-12-8-29(5-4-23-12)17-14-15(30(28-17)6-7-31-9-18(19,20)21)16(26-11-25-14)27-13-2-3-22-10-24-13/h2-3,10-12,23H,4-9H2,1H3,(H,22,24,25,26,27)/t12-/m0/s1
InChIKeyKSJODKOJNDXDKY-LBPRGKRZSA-N
XLogP1.74
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 143221102) is 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is C[C@H]1CN(c2nn(CCOCC(F)(F)F)c3c(Nc4ccncn4)ncnc23)CCN1.
What is the InChIKey of 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is KSJODKOJNDXDKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F3N9O/c1-12-8-29(5-4-23-12)17-14-15(30(28-17)6-7-31-9-18(19,20)21)16(26-11-25-14)27-13-2-3-22-10-24-13/h2-3,10-12,23H,4-9H2,1H3,(H,22,24,25,26,27)/t12-/m0/s1.
What are the key properties of 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 437.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 143221102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).