N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C33H39F2N9 — CID 155802632

IUPACN-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESC=C(CN1CCN(C)CC1)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCCC6)c5c4)n3)ccc2C1
InChIInChI=1S/C33H39F2N9/c1-21(19-42-14-12-41(3)13-15-42)43-11-10-28-23(20-43)8-9-30(38-28)39-33-36-18-27(35)31(40-33)24-16-26(34)32-29(17-24)44(22(2)37-32)25-6-4-5-7-25/h8-9,16-18,25H,1,4-7,10-15,19-20H2,2-3H3,(H,36,38,39,40)
InChIKeyFGFWZFYILZKNBW-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.45
Rot. Bonds7

About N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 155802632) has the molecular formula C33H39F2N9 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
PubChem CID155802632
Molecular FormulaC33H39F2N9
Molecular Weight599.73 g/mol
Exact Mass599.33
IUPAC NameN-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESC=C(CN1CCN(C)CC1)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCCC6)c5c4)n3)ccc2C1
InChIInChI=1S/C33H39F2N9/c1-21(19-42-14-12-41(3)13-15-42)43-11-10-28-23(20-43)8-9-30(38-28)39-33-36-18-27(35)31(40-33)24-16-26(34)32-29(17-24)44(22(2)37-32)25-6-4-5-7-25/h8-9,16-18,25H,1,4-7,10-15,19-20H2,2-3H3,(H,36,38,39,40)
InChIKeyFGFWZFYILZKNBW-UHFFFAOYSA-N
XLogP5.45
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The IUPAC name of N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 155802632) is N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.
What is the SMILES notation for N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The canonical SMILES for N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is C=C(CN1CCN(C)CC1)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCCC6)c5c4)n3)ccc2C1.
What is the InChIKey of N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The InChIKey is FGFWZFYILZKNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N9/c1-21(19-42-14-12-41(3)13-15-42)43-11-10-28-23(20-43)8-9-30(38-28)39-33-36-18-27(35)31(40-33)24-16-26(34)32-29(17-24)44(22(2)37-32)25-6-4-5-7-25/h8-9,16-18,25H,1,4-7,10-15,19-20H2,2-3H3,(H,36,38,39,40).
What are the key properties of N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 599.73 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 155802632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).