1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine

C17H15F2N7 — CID 134326616

IUPAC1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)c(F)c1
InChIInChI=1S/C17H15F2N7/c1-20-5-9-3-11(18)14(12(19)4-9)17-21-7-13-16(23-17)15(25-24-13)10-6-22-26(2)8-10/h3-4,6-8,20H,5H2,1-2H3,(H,24,25)
InChIKeyNWRRVENRDJNPNF-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.42
Rot. Bonds4

About 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine (PubChem CID 134326616) has the molecular formula C17H15F2N7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
PubChem CID134326616
Molecular FormulaC17H15F2N7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)c(F)c1
InChIInChI=1S/C17H15F2N7/c1-20-5-9-3-11(18)14(12(19)4-9)17-21-7-13-16(23-17)15(25-24-13)10-6-22-26(2)8-10/h3-4,6-8,20H,5H2,1-2H3,(H,24,25)
InChIKeyNWRRVENRDJNPNF-UHFFFAOYSA-N
XLogP2.42
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine (CID 134326616) is 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine is CNCc1cc(F)c(-c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
The InChIKey is NWRRVENRDJNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7/c1-20-5-9-3-11(18)14(12(19)4-9)17-21-7-13-16(23-17)15(25-24-13)10-6-22-26(2)8-10/h3-4,6-8,20H,5H2,1-2H3,(H,24,25).
What are the key properties of 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine has a molecular weight of 355.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 134326616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).