trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide

C29H30N6O3 — CID 87991285

About trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 87991285) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide
• PubChem CID: 87991285
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide
• SMILES: COc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccc(-c2nn(C3CCC4(CC3)CO4)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C29H30N6O3/c1-37-23-5-3-2-4-22(23)33-28(36)21-14-20(21)17-6-8-18(9-7-17)25-24-26(30)31-16-32-27(24)35(34-25)19-10-12-29(13-11-19)15-38-29/h2-9,16,19-21H,10-15H2,1H3,(H,33,36)(H2,30,31,32)/t19?,20-,21+,29?/m1/s1
• InChIKey: VMZBVKAWGRKBLR-ORILDBHGSA-N
• XLogP: 4.71
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 87991285) is trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccc(-c2nn(C3CCC4(CC3)CO4)c3ncnc(N)c23)cc1.

What is the InChIKey of trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The InChIKey is VMZBVKAWGRKBLR-ORILDBHGSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-37-23-5-3-2-4-22(23)33-28(36)21-14-20(21)17-6-8-18(9-7-17)25-24-26(30)31-16-32-27(24)35(34-25)19-10-12-29(13-11-19)15-38-29/h2-9,16,19-21H,10-15H2,1H3,(H,33,36)(H2,30,31,32)/t19?,20-,21+,29?/m1/s1.

What are the key properties of trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide?

trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[4-amino-1-(1-oxaspiro[2.5]octan-6-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 87991285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).