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

C26H26N6O2 — CID 130203354

IUPAC1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N6O2/c1-2-22(33)31-14-6-9-20(15-31)32-26-23(25(27)28-17-29-26)24(30-32)19-10-12-21(13-11-19)34-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyPFKBFIRSOSQBAI-HXUWFJFHSA-N
MW454.53 g/mol
LogP4.00
Rot. Bonds6

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

1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203354) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130203354
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N6O2/c1-2-22(33)31-14-6-9-20(15-31)32-26-23(25(27)28-17-29-26)24(30-32)19-10-12-21(13-11-19)34-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyPFKBFIRSOSQBAI-HXUWFJFHSA-N
XLogP4.00
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130203354) is 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PFKBFIRSOSQBAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-22(33)31-14-6-9-20(15-31)32-26-23(25(27)28-17-29-26)24(30-32)19-10-12-21(13-11-19)34-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H2,27,28,29)/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 454.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).