(8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one

C28H21ClFN5O3 — CID 130216883

About (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one

(8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one (PubChem CID 130216883) has the molecular formula C28H21ClFN5O3 and a molecular weight of 529.96 g/mol. Its IUPAC name is (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one
• PubChem CID: 130216883
• Molecular Formula: C28H21ClFN5O3
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.13
• IUPAC Name: (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one
• SMILES: CC(C1=C(c2cccc(F)c2)C(=O)C2=CC=CC[C@@H]2O1)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
• InChI: InChI=1S/C28H21ClFN5O3/c1-14(26-22(15-5-4-6-17(30)11-15)25(37)18-7-2-3-8-21(18)38-26)35-28-23(27(31)32-13-33-28)24(34-35)16-9-10-19(29)20(36)12-16/h2-7,9-14,21,36H,8H2,1H3,(H2,31,32,33)/t14?,21-/m0/s1
• InChIKey: YUBDUSXKSJIUJN-YNNZGITBSA-N
• XLogP: 5.40
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one?

The IUPAC name of (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one (CID 130216883) is (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one.

What is the SMILES notation for (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one?

The canonical SMILES for (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one is CC(C1=C(c2cccc(F)c2)C(=O)C2=CC=CC[C@@H]2O1)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21.

What is the InChIKey of (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one?

The InChIKey is YUBDUSXKSJIUJN-YNNZGITBSA-N. The full InChI is InChI=1S/C28H21ClFN5O3/c1-14(26-22(15-5-4-6-17(30)11-15)25(37)18-7-2-3-8-21(18)38-26)35-28-23(27(31)32-13-33-28)24(34-35)16-9-10-19(29)20(36)12-16/h2-7,9-14,21,36H,8H2,1H3,(H2,31,32,33)/t14?,21-/m0/s1.

What are the key properties of (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one?

(8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one has a molecular weight of 529.96 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-2-[1-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-8,8a-dihydrochromen-4-one is sourced from PubChem (CID 130216883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).