N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C49H45F10N15 — CID 130196950

IUPACN-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)Cc4nc(Nc6ccc7c(n6)CCNC7)nc(-c6cc(F)c7nc(C)n(C(C)C(F)(F)F)c7c6)c4F)C5)ncc3F)cc2n1CC(F)(F)F
InChIInChI=1S/C49H45F10N15/c1-24(49(57,58)59)74-26(3)63-45-32(51)16-30(18-38(45)74)43-41(53)36(66-47(70-43)68-40-7-5-27-19-60-11-9-34(27)64-40)22-71(4)13-14-72-12-10-35-28(21-72)6-8-39(65-35)67-46-61-20-33(52)42(69-46)29-15-31(50)44-37(17-29)73(25(2)62-44)23-48(54,55)56/h5-8,15-18,20,24,60H,9-14,19,21-23H2,1-4H3,(H,61,65,67,69)(H,64,66,68,70)
InChIKeyQVQPHYZIVSUZDZ-UHFFFAOYSA-N
MW1033.98 g/mol
LogP9.57
Rot. Bonds13

About N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 130196950) has the molecular formula C49H45F10N15 and a molecular weight of 1033.98 g/mol. Its IUPAC name is N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
PubChem CID130196950
Molecular FormulaC49H45F10N15
Molecular Weight1033.98 g/mol
Exact Mass1033.38
IUPAC NameN-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)Cc4nc(Nc6ccc7c(n6)CCNC7)nc(-c6cc(F)c7nc(C)n(C(C)C(F)(F)F)c7c6)c4F)C5)ncc3F)cc2n1CC(F)(F)F
InChIInChI=1S/C49H45F10N15/c1-24(49(57,58)59)74-26(3)63-45-32(51)16-30(18-38(45)74)43-41(53)36(66-47(70-43)68-40-7-5-27-19-60-11-9-34(27)64-40)22-71(4)13-14-72-12-10-35-28(21-72)6-8-39(65-35)67-46-61-20-33(52)42(69-46)29-15-31(50)44-37(17-29)73(25(2)62-44)23-48(54,55)56/h5-8,15-18,20,24,60H,9-14,19,21-23H2,1-4H3,(H,61,65,67,69)(H,64,66,68,70)
InChIKeyQVQPHYZIVSUZDZ-UHFFFAOYSA-N
XLogP9.57
TPSA155.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.98
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The IUPAC name of N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 130196950) is N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.
What is the SMILES notation for N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The canonical SMILES for N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)Cc4nc(Nc6ccc7c(n6)CCNC7)nc(-c6cc(F)c7nc(C)n(C(C)C(F)(F)F)c7c6)c4F)C5)ncc3F)cc2n1CC(F)(F)F.
What is the InChIKey of N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The InChIKey is QVQPHYZIVSUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45F10N15/c1-24(49(57,58)59)74-26(3)63-45-32(51)16-30(18-38(45)74)43-41(53)36(66-47(70-43)68-40-7-5-27-19-60-11-9-34(27)64-40)22-71(4)13-14-72-12-10-35-28(21-72)6-8-39(65-35)67-46-61-20-33(52)42(69-46)29-15-31(50)44-37(17-29)73(25(2)62-44)23-48(54,55)56/h5-8,15-18,20,24,60H,9-14,19,21-23H2,1-4H3,(H,61,65,67,69)(H,64,66,68,70).
What are the key properties of N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 1033.98 g/mol, XLogP of 9.57, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 130196950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).