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

C38H43F2N5O4 — CID 166550574

About N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-(2-hydroxyethyl)-2-methylpyrrolidin-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-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (PubChem CID 166550574) has the molecular formula C38H43F2N5O4 and a molecular weight of 671.79 g/mol. Its IUPAC name is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-(2-hydroxyethyl)-2-methylpyrrolidin-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-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• PubChem CID: 166550574
• Molecular Formula: C38H43F2N5O4
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.33
• IUPAC Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-(2-hydroxyethyl)-2-methylpyrrolidin-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)CN5CCO)nc(NCC5(N(C)C(=O)C=C)CCCC5)c4CC3)c12
• InChI: InChI=1S/C38H43F2N5O4/c1-5-28-31(40)12-10-25-17-27(47)19-30(34(25)28)24-9-11-29-32(18-24)42-36(49-23-37(3)20-26(39)21-45(37)15-16-46)43-35(29)41-22-38(13-7-8-14-38)44(4)33(48)6-2/h1,6,10,12,17-19,26,46-47H,2,7-9,11,13-16,20-23H2,3-4H3,(H,41,42,43)/t26-,37+/m1/s1
• InChIKey: ZRRRSWZWZPWKIR-JLKRBFOBSA-N
• XLogP: 5.49
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-1-(2-hydroxyethyl)-2-methylpyrrolidin-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-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (CID 166550574) is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-(2-hydroxyethyl)-2-methylpyrrolidin-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-1-(2-hydroxyethyl)-2-methylpyrrolidin-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-1-(2-hydroxyethyl)-2-methylpyrrolidin-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)CN5CCO)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-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The InChIKey is ZRRRSWZWZPWKIR-JLKRBFOBSA-N. The full InChI is InChI=1S/C38H43F2N5O4/c1-5-28-31(40)12-10-25-17-27(47)19-30(34(25)28)24-9-11-29-32(18-24)42-36(49-23-37(3)20-26(39)21-45(37)15-16-46)43-35(29)41-22-38(13-7-8-14-38)44(4)33(48)6-2/h1,6,10,12,17-19,26,46-47H,2,7-9,11,13-16,20-23H2,3-4H3,(H,41,42,43)/t26-,37+/m1/s1.

What are the key properties of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-(2-hydroxyethyl)-2-methylpyrrolidin-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-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide has a molecular weight of 671.79 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166550574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).