1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one

C33H34N6O3 — CID 72695242

IUPAC1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H34N6O3/c1-22(2)33(40)38-17-7-10-25(19-38)39-32-29(31(34)35-21-36-32)30(37-39)24-13-15-26(16-14-24)42-28-12-6-11-27(18-28)41-20-23-8-4-3-5-9-23/h3-6,8-9,11-16,18,21-22,25H,7,10,17,19-20H2,1-2H3,(H2,34,35,36)/t25-/m1/s1
InChIKeyCZKGXGHWMDJVDM-RUZDIDTESA-N
MW562.67 g/mol
LogP6.27
Rot. Bonds8

About 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 72695242) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID72695242
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H34N6O3/c1-22(2)33(40)38-17-7-10-25(19-38)39-32-29(31(34)35-21-36-32)30(37-39)24-13-15-26(16-14-24)42-28-12-6-11-27(18-28)41-20-23-8-4-3-5-9-23/h3-6,8-9,11-16,18,21-22,25H,7,10,17,19-20H2,1-2H3,(H2,34,35,36)/t25-/m1/s1
InChIKeyCZKGXGHWMDJVDM-RUZDIDTESA-N
XLogP6.27
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 72695242) is 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CZKGXGHWMDJVDM-RUZDIDTESA-N. The full InChI is InChI=1S/C33H34N6O3/c1-22(2)33(40)38-17-7-10-25(19-38)39-32-29(31(34)35-21-36-32)30(37-39)24-13-15-26(16-14-24)42-28-12-6-11-27(18-28)41-20-23-8-4-3-5-9-23/h3-6,8-9,11-16,18,21-22,25H,7,10,17,19-20H2,1-2H3,(H2,34,35,36)/t25-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 562.67 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 72695242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).