N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C₂₇H₂₂ClFN₆O — CID 118211056

About N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 118211056) has the molecular formula C₂₇H₂₂ClFN₆O and a molecular weight of 500.97 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• PubChem CID: 118211056
• Molecular Formula: C₂₇H₂₂ClFN₆O
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• SMILES: C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1nc(Cc2ccc(OC)cc2)nc2[nH]ncc12
• InChI: InChI=1S/C27H22ClFN6O/c1-15(2)20-13-30-23(19-11-17(28)6-9-22(19)29)12-24(20)32-26-21-14-31-35-27(21)34-25(33-26)10-16-4-7-18(36-3)8-5-16/h4-9,11-14H,1,10H2,2-3H3,(H2,30,31,32,33,34,35)
• InChIKey: FRTYEIWYJSDWTR-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 118211056) is N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1nc(Cc2ccc(OC)cc2)nc2[nH]ncc12.

What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The InChIKey is FRTYEIWYJSDWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/c1-15(2)20-13-30-23(19-11-17(28)6-9-22(19)29)12-24(20)32-26-21-14-31-35-27(21)34-25(33-26)10-16-4-7-18(36-3)8-5-16/h4-9,11-14H,1,10H2,2-3H3,(H2,30,31,32,33,34,35).

What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 500.97 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118211056 — identifiers, structure, computed properties (public domain)

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