N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H29ClFN7O2 — CID 118482457

About N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118482457) has the molecular formula C30H29ClFN7O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118482457
• Molecular Formula: C30H29ClFN7O2
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc(Cc5cccc(N6CCOCC6)n5)cc4)cc23)c1F
• InChI: InChI=1S/C30H29ClFN7O2/c1-40-26-10-9-25(31)23(28(26)32)16-33-29-24-18-39(37-30(24)35-19-34-29)17-21-7-5-20(6-8-21)15-22-3-2-4-27(36-22)38-11-13-41-14-12-38/h2-10,18-19H,11-17H2,1H3,(H,33,34,35,37)
• InChIKey: NGUBDRUMGZGTLZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118482457) is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc(Cc5cccc(N6CCOCC6)n5)cc4)cc23)c1F.

What is the InChIKey of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NGUBDRUMGZGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-40-26-10-9-25(31)23(28(26)32)16-33-29-24-18-39(37-30(24)35-19-34-29)17-21-7-5-20(6-8-21)15-22-3-2-4-27(36-22)38-11-13-41-14-12-38/h2-10,18-19H,11-17H2,1H3,(H,33,34,35,37).

What are the key properties of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 574.06 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-morpholin-4-yl-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118482457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).