4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide

C29H30FN5O2 — CID 68946874

IUPAC4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCOC[C@@H]1CCCN1c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIInChI=1S/C29H30FN5O2/c1-19-5-14-25-26(16-19)33-29(35-15-3-4-24(35)18-37-2)34-27(25)31-17-20-6-12-23(13-7-20)32-28(36)21-8-10-22(30)11-9-21/h5-14,16,24H,3-4,15,17-18H2,1-2H3,(H,32,36)(H,31,33,34)/t24-/m0/s1
InChIKeyIYEJJBLTNPJACX-DEOSSOPVSA-N
MW499.59 g/mol
LogP5.56
Rot. Bonds8

About 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68946874) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68946874
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCOC[C@@H]1CCCN1c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIInChI=1S/C29H30FN5O2/c1-19-5-14-25-26(16-19)33-29(35-15-3-4-24(35)18-37-2)34-27(25)31-17-20-6-12-23(13-7-20)32-28(36)21-8-10-22(30)11-9-21/h5-14,16,24H,3-4,15,17-18H2,1-2H3,(H,32,36)(H,31,33,34)/t24-/m0/s1
InChIKeyIYEJJBLTNPJACX-DEOSSOPVSA-N
XLogP5.56
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68946874) is 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide is COC[C@@H]1CCCN1c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1.
What is the InChIKey of 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is IYEJJBLTNPJACX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-19-5-14-25-26(16-19)33-29(35-15-3-4-24(35)18-37-2)34-27(25)31-17-20-6-12-23(13-7-20)32-28(36)21-8-10-22(30)11-9-21/h5-14,16,24H,3-4,15,17-18H2,1-2H3,(H,32,36)(H,31,33,34)/t24-/m0/s1.
What are the key properties of 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 499.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68946874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).