1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H29N5O3 — CID 72695244

IUPAC1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)c1
InChIInChI=1S/C30H29N5O3/c1-36-24-9-4-6-20(16-24)18-37-25-10-5-11-26(17-25)38-23-14-12-21(13-15-23)28-27-29(31)32-19-33-30(27)35(34-28)22-7-2-3-8-22/h4-6,9-17,19,22H,2-3,7-8,18H2,1H3,(H2,31,32,33)
InChIKeyLXCNPFXNZXTAON-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.57
Rot. Bonds8

About 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695244) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695244
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)c1
InChIInChI=1S/C30H29N5O3/c1-36-24-9-4-6-20(16-24)18-37-25-10-5-11-26(17-25)38-23-14-12-21(13-15-23)28-27-29(31)32-19-33-30(27)35(34-28)22-7-2-3-8-22/h4-6,9-17,19,22H,2-3,7-8,18H2,1H3,(H2,31,32,33)
InChIKeyLXCNPFXNZXTAON-UHFFFAOYSA-N
XLogP6.57
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695244) is 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)c1.
What is the InChIKey of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LXCNPFXNZXTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-36-24-9-4-6-20(16-24)18-37-25-10-5-11-26(17-25)38-23-14-12-21(13-15-23)28-27-29(31)32-19-33-30(27)35(34-28)22-7-2-3-8-22/h4-6,9-17,19,22H,2-3,7-8,18H2,1H3,(H2,31,32,33).
What are the key properties of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 507.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).