2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol

C26H21F2N5O — CID 176622346

IUPAC2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol
SMILES[C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4cccc(O)c4F)cc23)cc1F
InChIInChI=1S/C26H21F2N5O/c1-29-22-8-6-17(12-20(22)27)25-19-11-16(18-3-2-4-23(34)24(18)28)5-7-21(19)32-26(33-25)31-14-15-9-10-30-13-15/h2-8,11-12,15,30,34H,9-10,13-14H2,(H,31,32,33)/t15-/m0/s1
InChIKeyQYFFBOLMHYBSTE-HNNXBMFYSA-N
MW457.48 g/mol
LogP5.52
Rot. Bonds5

About 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol

2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol (PubChem CID 176622346) has the molecular formula C26H21F2N5O and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol.

Molecular Properties

Compound Name2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol
PubChem CID176622346
Molecular FormulaC26H21F2N5O
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol
SMILES[C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4cccc(O)c4F)cc23)cc1F
InChIInChI=1S/C26H21F2N5O/c1-29-22-8-6-17(12-20(22)27)25-19-11-16(18-3-2-4-23(34)24(18)28)5-7-21(19)32-26(33-25)31-14-15-9-10-30-13-15/h2-8,11-12,15,30,34H,9-10,13-14H2,(H,31,32,33)/t15-/m0/s1
InChIKeyQYFFBOLMHYBSTE-HNNXBMFYSA-N
XLogP5.52
TPSA74.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine
CID 176622360
4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine
CID 176622355
2-fluoro-4-[6-(2-fluoro-6-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile
CID 175425577
2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile
CID 175425564
4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridine
CID 153493445
5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493478
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493473
5-phenyl-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-thiazol-2-amine
CID 129247013
4-phenyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 63006481
6-chloro-4-(2-fluorophenyl)-N-piperidin-4-ylquinazolin-2-amine;dihydrochloride
CID 68778549
3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
CID 140784996

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol?
The IUPAC name of 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol (CID 176622346) is 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol.
What is the SMILES notation for 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol?
The canonical SMILES for 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol is [C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4cccc(O)c4F)cc23)cc1F.
What is the InChIKey of 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol?
The InChIKey is QYFFBOLMHYBSTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21F2N5O/c1-29-22-8-6-17(12-20(22)27)25-19-11-16(18-3-2-4-23(34)24(18)28)5-7-21(19)32-26(33-25)31-14-15-9-10-30-13-15/h2-8,11-12,15,30,34H,9-10,13-14H2,(H,31,32,33)/t15-/m0/s1.
What are the key properties of 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol?
2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol has a molecular weight of 457.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol is sourced from PubChem (CID 176622346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).