N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine

C49H60ClF3N10 — CID 170616877

About N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine

N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine (PubChem CID 170616877) has the molecular formula C49H60ClF3N10 and a molecular weight of 881.54 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine.

Molecular Properties

• Compound Name: N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine
• PubChem CID: 170616877
• Molecular Formula: C49H60ClF3N10
• Molecular Weight: 881.54 g/mol
• Exact Mass: 880.46
• IUPAC Name: N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine
• SMILES: C=CC(CCC(=C)NC)c1nn(C)c2cc(C3(F)CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)C6=C(CCC(F)(F)C(C8CC8)N6)C(=C)N7C)n5)CC4)CC3)ccc12
• InChI: InChI=1S/C49H60ClF3N10/c1-7-33(9-8-30(2)54-4)43-38-14-12-35(26-42(38)61(6)59-43)48(51)20-24-62(25-21-48)29-32-17-22-63(23-18-32)47-55-28-40(50)46(58-47)56-36-13-15-41-39(27-36)44-37(31(3)60(41)5)16-19-49(52,53)45(57-44)34-10-11-34/h7,12-15,26-28,32-34,45,54,57H,1-3,8-11,16-25,29H2,4-6H3,(H,55,56,58)
• InChIKey: GSJVNYLHLJXUGN-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 89.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.54
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine?

The IUPAC name of N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine (CID 170616877) is N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine.

What is the SMILES notation for N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine?

The canonical SMILES for N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine is C=CC(CCC(=C)NC)c1nn(C)c2cc(C3(F)CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)C6=C(CCC(F)(F)C(C8CC8)N6)C(=C)N7C)n5)CC4)CC3)ccc12.

What is the InChIKey of N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine?

The InChIKey is GSJVNYLHLJXUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60ClF3N10/c1-7-33(9-8-30(2)54-4)43-38-14-12-35(26-42(38)61(6)59-43)48(51)20-24-62(25-21-48)29-32-17-22-63(23-18-32)47-55-28-40(50)46(58-47)56-36-13-15-41-39(27-36)44-37(31(3)60(41)5)16-19-49(52,53)45(57-44)34-10-11-34/h7,12-15,26-28,32-34,45,54,57H,1-3,8-11,16-25,29H2,4-6H3,(H,55,56,58).

What are the key properties of N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine?

N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine has a molecular weight of 881.54 g/mol, XLogP of 10.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine is sourced from PubChem (CID 170616877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).