N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

C46H56F2N6O4 — CID 175815985

About N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (PubChem CID 175815985) has the molecular formula C46H56F2N6O4 and a molecular weight of 794.99 g/mol. Its IUPAC name is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• PubChem CID: 175815985
• Molecular Formula: C46H56F2N6O4
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.43
• IUPAC Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OC[C@]5(C)C[C@@H](F)CN5C5CCN(C6CCOCC6)CC5)nc(NCC5(N(C)C(=O)C=C)CCCC5)c4CC3)c12
• InChI: InChI=1S/C46H56F2N6O4/c1-5-36-39(48)12-10-31-23-35(55)25-38(42(31)36)30-9-11-37-40(24-30)50-44(51-43(37)49-28-46(17-7-8-18-46)52(4)41(56)6-2)58-29-45(3)26-32(47)27-54(45)34-13-19-53(20-14-34)33-15-21-57-22-16-33/h1,6,10,12,23-25,32-34,55H,2,7-9,11,13-22,26-29H2,3-4H3,(H,49,50,51)/t32-,45+/m1/s1
• InChIKey: NBPLWCCXIABWLK-XYBZJIQMSA-N
• XLogP: 7.14
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (CID 175815985) is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OC[C@]5(C)C[C@@H](F)CN5C5CCN(C6CCOCC6)CC5)nc(NCC5(N(C)C(=O)C=C)CCCC5)c4CC3)c12.

What is the InChIKey of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The InChIKey is NBPLWCCXIABWLK-XYBZJIQMSA-N. The full InChI is InChI=1S/C46H56F2N6O4/c1-5-36-39(48)12-10-31-23-35(55)25-38(42(31)36)30-9-11-37-40(24-30)50-44(51-43(37)49-28-46(17-7-8-18-46)52(4)41(56)6-2)58-29-45(3)26-32(47)27-54(45)34-13-19-53(20-14-34)33-15-21-57-22-16-33/h1,6,10,12,23-25,32-34,55H,2,7-9,11,13-22,26-29H2,3-4H3,(H,49,50,51)/t32-,45+/m1/s1.

What are the key properties of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide has a molecular weight of 794.99 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is sourced from PubChem (CID 175815985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).