1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H25ClN6O2 — CID 130203303

IUPAC1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H25ClN6O2/c1-2-22(34)32-12-6-9-19(14-32)33-26-23(25(28)29-16-30-26)24(31-33)18-10-11-21(20(27)13-18)35-15-17-7-4-3-5-8-17/h2-5,7-8,10-11,13,16,19H,1,6,9,12,14-15H2,(H2,28,29,30)
InChIKeyNPFWLQMYVZWBDU-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.66
Rot. Bonds6

About 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203303) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130203303
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H25ClN6O2/c1-2-22(34)32-12-6-9-19(14-32)33-26-23(25(28)29-16-30-26)24(31-33)18-10-11-21(20(27)13-18)35-15-17-7-4-3-5-8-17/h2-5,7-8,10-11,13,16,19H,1,6,9,12,14-15H2,(H2,28,29,30)
InChIKeyNPFWLQMYVZWBDU-UHFFFAOYSA-N
XLogP4.66
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-amino-3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135369293
1-[(3R)-3-[4-amino-3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203351
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-(1,3-thiazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203494
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
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-[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
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290684
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(OCc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NPFWLQMYVZWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-2-22(34)32-12-6-9-19(14-32)33-26-23(25(28)29-16-30-26)24(31-33)18-10-11-21(20(27)13-18)35-15-17-7-4-3-5-8-17/h2-5,7-8,10-11,13,16,19H,1,6,9,12,14-15H2,(H2,28,29,30).
What are the key properties of 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 488.98 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).