N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

C22H21ClFN7 — CID 44519857

IUPACN-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFc1cnc2n[nH]c(Nc3cc(CCN4CCCC4)nc(-c4ccccc4Cl)n3)c2c1
InChIInChI=1S/C22H21ClFN7/c23-18-6-2-1-5-16(18)21-26-15(7-10-31-8-3-4-9-31)12-19(27-21)28-22-17-11-14(24)13-25-20(17)29-30-22/h1-2,5-6,11-13H,3-4,7-10H2,(H2,25,26,27,28,29,30)
InChIKeyPOMQUDBVOBXMIF-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.59
Rot. Bonds6

About N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 44519857) has the molecular formula C22H21ClFN7 and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID44519857
Molecular FormulaC22H21ClFN7
Molecular Weight437.91 g/mol
Exact Mass437.15
IUPAC NameN-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFc1cnc2n[nH]c(Nc3cc(CCN4CCCC4)nc(-c4ccccc4Cl)n3)c2c1
InChIInChI=1S/C22H21ClFN7/c23-18-6-2-1-5-16(18)21-26-15(7-10-31-8-3-4-9-31)12-19(27-21)28-22-17-11-14(24)13-25-20(17)29-30-22/h1-2,5-6,11-13H,3-4,7-10H2,(H2,25,26,27,28,29,30)
InChIKeyPOMQUDBVOBXMIF-UHFFFAOYSA-N
XLogP4.59
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 44519857) is N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is Fc1cnc2n[nH]c(Nc3cc(CCN4CCCC4)nc(-c4ccccc4Cl)n3)c2c1.
What is the InChIKey of N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is POMQUDBVOBXMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7/c23-18-6-2-1-5-16(18)21-26-15(7-10-31-8-3-4-9-31)12-19(27-21)28-22-17-11-14(24)13-25-20(17)29-30-22/h1-2,5-6,11-13H,3-4,7-10H2,(H2,25,26,27,28,29,30).
What are the key properties of N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 437.91 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 44519857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).