N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide

C31H35FN10O — CID 145033840

About N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide

N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide (PubChem CID 145033840) has the molecular formula C31H35FN10O and a molecular weight of 582.69 g/mol. Its IUPAC name is N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide
• PubChem CID: 145033840
• Molecular Formula: C31H35FN10O
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide
• SMILES: C=NC1C=C(C2=NCNc3cnc(-c4cncc(NC(=O)CCCC)c4)c(F)c32)Nc2ccnc(N3CCN(C)CC3)c21
• InChI: InChI=1S/C31H35FN10O/c1-4-5-6-25(43)39-20-13-19(15-34-16-20)29-28(32)27-24(17-36-29)37-18-38-30(27)23-14-22(33-2)26-21(40-23)7-8-35-31(26)42-11-9-41(3)10-12-42/h7-8,13-17,22,37,40H,2,4-6,9-12,18H2,1,3H3,(H,39,43)
• InChIKey: XKJQHPZFXPCICX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 123.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide?

The IUPAC name of N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide (CID 145033840) is N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide.

What is the SMILES notation for N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide?

The canonical SMILES for N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide is C=NC1C=C(C2=NCNc3cnc(-c4cncc(NC(=O)CCCC)c4)c(F)c32)Nc2ccnc(N3CCN(C)CC3)c21.

What is the InChIKey of N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide?

The InChIKey is XKJQHPZFXPCICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN10O/c1-4-5-6-25(43)39-20-13-19(15-34-16-20)29-28(32)27-24(17-36-29)37-18-38-30(27)23-14-22(33-2)26-21(40-23)7-8-35-31(26)42-11-9-41(3)10-12-42/h7-8,13-17,22,37,40H,2,4-6,9-12,18H2,1,3H3,(H,39,43).

What are the key properties of N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide?

N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide has a molecular weight of 582.69 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-fluoro-4-[4-(methylideneamino)-5-(4-methylpiperazin-1-yl)-1,4-dihydro-1,6-naphthyridin-2-yl]-1,2-dihydropyrido[3,4-d]pyrimidin-6-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 145033840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).