6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide

C27H26BrFN6O — CID 90963952

IUPAC6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCN1CCCC1CCNC(=O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C27H26BrFN6O/c1-35-14-4-5-20(35)12-13-30-26(36)24-22(21-6-2-3-7-23(21)28)15-17-16-31-27(34-25(17)33-24)32-19-10-8-18(29)9-11-19/h2-3,6-11,15-16,20H,4-5,12-14H2,1H3,(H,30,36)(H,31,32,33,34)
InChIKeyGRASUQKQEXKIFC-UHFFFAOYSA-N
MW549.45 g/mol
LogP5.55
Rot. Bonds7

About 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide

6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90963952) has the molecular formula C27H26BrFN6O and a molecular weight of 549.45 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID90963952
Molecular FormulaC27H26BrFN6O
Molecular Weight549.45 g/mol
Exact Mass548.13
IUPAC Name6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCN1CCCC1CCNC(=O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C27H26BrFN6O/c1-35-14-4-5-20(35)12-13-30-26(36)24-22(21-6-2-3-7-23(21)28)15-17-16-31-27(34-25(17)33-24)32-19-10-8-18(29)9-11-19/h2-3,6-11,15-16,20H,4-5,12-14H2,1H3,(H,30,36)(H,31,32,33,34)
InChIKeyGRASUQKQEXKIFC-UHFFFAOYSA-N
XLogP5.55
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide (CID 90963952) is 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide is CN1CCCC1CCNC(=O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is GRASUQKQEXKIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O/c1-35-14-4-5-20(35)12-13-30-26(36)24-22(21-6-2-3-7-23(21)28)15-17-16-31-27(34-25(17)33-24)32-19-10-8-18(29)9-11-19/h2-3,6-11,15-16,20H,4-5,12-14H2,1H3,(H,30,36)(H,31,32,33,34).
What are the key properties of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide?
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 549.45 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90963952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).