4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine

C35H39FN6 — CID 155394803

IUPAC4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine
SMILESC=C(c1cccc2c1C(=C)N(c1ccc3c(n1)N(C1CC1)C(C)C(=C)N3C)C2c1ccc(F)cc1)N1CCN(C)CC1
InChIInChI=1S/C35H39FN6/c1-22-23(2)41(28-14-15-28)35-31(39(22)6)16-17-32(37-35)42-25(4)33-29(24(3)40-20-18-38(5)19-21-40)8-7-9-30(33)34(42)26-10-12-27(36)13-11-26/h7-13,16-17,23,28,34H,1,3-4,14-15,18-21H2,2,5-6H3
InChIKeyWCNQGBBYNJAZBV-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.34
Rot. Bonds5

About 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine

4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine (PubChem CID 155394803) has the molecular formula C35H39FN6 and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine
PubChem CID155394803
Molecular FormulaC35H39FN6
Molecular Weight562.74 g/mol
Exact Mass562.32
IUPAC Name4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine
SMILESC=C(c1cccc2c1C(=C)N(c1ccc3c(n1)N(C1CC1)C(C)C(=C)N3C)C2c1ccc(F)cc1)N1CCN(C)CC1
InChIInChI=1S/C35H39FN6/c1-22-23(2)41(28-14-15-28)35-31(39(22)6)16-17-32(37-35)42-25(4)33-29(24(3)40-20-18-38(5)19-21-40)8-7-9-30(33)34(42)26-10-12-27(36)13-11-26/h7-13,16-17,23,28,34H,1,3-4,14-15,18-21H2,2,5-6H3
InChIKeyWCNQGBBYNJAZBV-UHFFFAOYSA-N
XLogP6.34
TPSA29.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine?
The IUPAC name of 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine (CID 155394803) is 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine.
What is the SMILES notation for 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine?
The canonical SMILES for 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine is C=C(c1cccc2c1C(=C)N(c1ccc3c(n1)N(C1CC1)C(C)C(=C)N3C)C2c1ccc(F)cc1)N1CCN(C)CC1.
What is the InChIKey of 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine?
The InChIKey is WCNQGBBYNJAZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6/c1-22-23(2)41(28-14-15-28)35-31(39(22)6)16-17-32(37-35)42-25(4)33-29(24(3)40-20-18-38(5)19-21-40)8-7-9-30(33)34(42)26-10-12-27(36)13-11-26/h7-13,16-17,23,28,34H,1,3-4,14-15,18-21H2,2,5-6H3.
What are the key properties of 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine?
4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine has a molecular weight of 562.74 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[1-(4-fluorophenyl)-3-methylidene-4-[1-(4-methylpiperazin-1-yl)ethenyl]-1H-isoindol-2-yl]-1,3-dimethyl-2-methylidene-3H-pyrido[2,3-b]pyrazine is sourced from PubChem (CID 155394803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).