3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H22ClN7O — CID 130201625

IUPAC3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22ClN7O/c1-29-9-7-16(11-29)30-22-19(21(24)26-13-27-22)20(28-30)14-5-6-18(17(23)10-14)31-12-15-4-2-3-8-25-15/h2-6,8,10,13,16H,7,9,11-12H2,1H3,(H2,24,26,27)
InChIKeyJKSOYXONMAKRKL-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.58
Rot. Bonds5

About 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130201625) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130201625
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22ClN7O/c1-29-9-7-16(11-29)30-22-19(21(24)26-13-27-22)20(28-30)14-5-6-18(17(23)10-14)31-12-15-4-2-3-8-25-15/h2-6,8,10,13,16H,7,9,11-12H2,1H3,(H2,24,26,27)
InChIKeyJKSOYXONMAKRKL-UHFFFAOYSA-N
XLogP3.58
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 46240513
3-(4-methylphenyl)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 145124778
1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203303
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203362
1-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 135369111
1-[3-[4-amino-3-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203494
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
3-[4-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
1-cyclopentyl-3-(4-ethoxy-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905296
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 162718160

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130201625) is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JKSOYXONMAKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-29-9-7-16(11-29)30-22-19(21(24)26-13-27-22)20(28-30)14-5-6-18(17(23)10-14)31-12-15-4-2-3-8-25-15/h2-6,8,10,13,16H,7,9,11-12H2,1H3,(H2,24,26,27).
What are the key properties of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 435.92 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130201625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).