6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

C31H34ClF2N7O — CID 18520585

About 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 18520585) has the molecular formula C31H34ClF2N7O and a molecular weight of 594.11 g/mol. Its IUPAC name is 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
• PubChem CID: 18520585
• Molecular Formula: C31H34ClF2N7O
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.25
• IUPAC Name: 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2cc(Cl)nc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(F)c5)CC4)c3C(C)C)n2)cc1
• InChI: InChI=1S/C31H34ClF2N7O/c1-21(2)30-23(5-4-10-39-11-13-40(14-12-39)26-16-24(33)15-25(34)17-26)20-36-41(30)31-37-28(32)18-29(38-31)35-19-22-6-8-27(42-3)9-7-22/h4-9,15-18,20-21H,10-14,19H2,1-3H3,(H,35,37,38)/b5-4+
• InChIKey: RBQBFVQFJLANCN-SNAWJCMRSA-N
• XLogP: 6.17
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The IUPAC name of 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 18520585) is 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The canonical SMILES for 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2cc(Cl)nc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(F)c5)CC4)c3C(C)C)n2)cc1.

What is the InChIKey of 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The InChIKey is RBQBFVQFJLANCN-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H34ClF2N7O/c1-21(2)30-23(5-4-10-39-11-13-40(14-12-39)26-16-24(33)15-25(34)17-26)20-36-41(30)31-37-28(32)18-29(38-31)35-19-22-6-8-27(42-3)9-7-22/h4-9,15-18,20-21H,10-14,19H2,1-3H3,(H,35,37,38)/b5-4+.

What are the key properties of 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 594.11 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 18520585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).