6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine

C26H20F3N5 — CID 176622360

IUPAC6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine
SMILES[C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4c(F)cccc4F)cc23)cc1F
InChIInChI=1S/C26H20F3N5/c1-30-23-8-6-17(12-21(23)29)25-18-11-16(24-19(27)3-2-4-20(24)28)5-7-22(18)33-26(34-25)32-14-15-9-10-31-13-15/h2-8,11-12,15,31H,9-10,13-14H2,(H,32,33,34)/t15-/m0/s1
InChIKeyDDYBZAVSQBROAT-HNNXBMFYSA-N
MW459.48 g/mol
LogP5.95
Rot. Bonds5

About 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine

6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine (PubChem CID 176622360) has the molecular formula C26H20F3N5 and a molecular weight of 459.48 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine
PubChem CID176622360
Molecular FormulaC26H20F3N5
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine
SMILES[C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4c(F)cccc4F)cc23)cc1F
InChIInChI=1S/C26H20F3N5/c1-30-23-8-6-17(12-21(23)29)25-18-11-16(24-19(27)3-2-4-20(24)28)5-7-22(18)33-26(34-25)32-14-15-9-10-31-13-15/h2-8,11-12,15,31H,9-10,13-14H2,(H,32,33,34)/t15-/m0/s1
InChIKeyDDYBZAVSQBROAT-HNNXBMFYSA-N
XLogP5.95
TPSA54.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[4-(3-fluoro-4-isocyanophenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]quinazolin-6-yl]phenol
CID 176622346
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
5-methyl-N-(pyrrolidin-3-ylmethyl)pyrimidin-2-amine
CID 80563182
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 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine?
The IUPAC name of 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine (CID 176622360) is 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine.
What is the SMILES notation for 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine?
The canonical SMILES for 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine is [C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4c(F)cccc4F)cc23)cc1F.
What is the InChIKey of 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine?
The InChIKey is DDYBZAVSQBROAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20F3N5/c1-30-23-8-6-17(12-21(23)29)25-18-11-16(24-19(27)3-2-4-20(24)28)5-7-22(18)33-26(34-25)32-14-15-9-10-31-13-15/h2-8,11-12,15,31H,9-10,13-14H2,(H,32,33,34)/t15-/m0/s1.
What are the key properties of 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine?
6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine has a molecular weight of 459.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine is sourced from PubChem (CID 176622360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).