1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine

C26H20ClFN4S — CID 142940539

IUPAC1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine
SMILESC/N=C/c1ccn(-c2nc(-c3ccccc3F)nc3c2C=C(c2ccc(Cl)s2)C=CC3)c1C
InChIInChI=1S/C26H20ClFN4S/c1-16-18(15-29-2)12-13-32(16)26-20-14-17(23-10-11-24(27)33-23)6-5-9-22(20)30-25(31-26)19-7-3-4-8-21(19)28/h3-8,10-15H,9H2,1-2H3/b29-15+
InChIKeyBPWSOVHKHQKQTH-WKULSOCRSA-N
MW474.99 g/mol
LogP6.80
Rot. Bonds4

About 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine

1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine (PubChem CID 142940539) has the molecular formula C26H20ClFN4S and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine
PubChem CID142940539
Molecular FormulaC26H20ClFN4S
Molecular Weight474.99 g/mol
Exact Mass474.11
IUPAC Name1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine
SMILESC/N=C/c1ccn(-c2nc(-c3ccccc3F)nc3c2C=C(c2ccc(Cl)s2)C=CC3)c1C
InChIInChI=1S/C26H20ClFN4S/c1-16-18(15-29-2)12-13-32(16)26-20-14-17(23-10-11-24(27)33-23)6-5-9-22(20)30-25(31-26)19-7-3-4-8-21(19)28/h3-8,10-15H,9H2,1-2H3/b29-15+
InChIKeyBPWSOVHKHQKQTH-WKULSOCRSA-N
XLogP6.80
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine?
The IUPAC name of 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine (CID 142940539) is 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine?
The canonical SMILES for 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine is C/N=C/c1ccn(-c2nc(-c3ccccc3F)nc3c2C=C(c2ccc(Cl)s2)C=CC3)c1C.
What is the InChIKey of 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine?
The InChIKey is BPWSOVHKHQKQTH-WKULSOCRSA-N. The full InChI is InChI=1S/C26H20ClFN4S/c1-16-18(15-29-2)12-13-32(16)26-20-14-17(23-10-11-24(27)33-23)6-5-9-22(20)30-25(31-26)19-7-3-4-8-21(19)28/h3-8,10-15H,9H2,1-2H3/b29-15+.
What are the key properties of 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine?
1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine has a molecular weight of 474.99 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-9H-cyclohepta[d]pyrimidin-4-yl]-2-methylpyrrol-3-yl]-N-methylmethanimine is sourced from PubChem (CID 142940539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).