(4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone

C24H26ClF2N5O2 — CID 70851063

IUPAC(4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCN(CCN(C)c1ncnc2cc(F)c(F)cc12)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1O
InChIInChI=1S/C24H26ClF2N5O2/c1-3-31(21-12-32(13-22(21)33)24(34)15-4-6-16(25)7-5-15)9-8-30(2)23-17-10-18(26)19(27)11-20(17)28-14-29-23/h4-7,10-11,14,21-22,33H,3,8-9,12-13H2,1-2H3/t21-,22-/m1/s1
InChIKeyFGEZGMDGAVHANZ-FGZHOGPDSA-N
MW489.95 g/mol
LogP3.20
Rot. Bonds7

About (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 70851063) has the molecular formula C24H26ClF2N5O2 and a molecular weight of 489.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID70851063
Molecular FormulaC24H26ClF2N5O2
Molecular Weight489.95 g/mol
Exact Mass489.17
IUPAC Name(4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCN(CCN(C)c1ncnc2cc(F)c(F)cc12)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1O
InChIInChI=1S/C24H26ClF2N5O2/c1-3-31(21-12-32(13-22(21)33)24(34)15-4-6-16(25)7-5-15)9-8-30(2)23-17-10-18(26)19(27)11-20(17)28-14-29-23/h4-7,10-11,14,21-22,33H,3,8-9,12-13H2,1-2H3/t21-,22-/m1/s1
InChIKeyFGEZGMDGAVHANZ-FGZHOGPDSA-N
XLogP3.20
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(4-Chlorophenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 46912153
N-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide
CID 71528857
2-((S)-2,2,2-trifluoro-1-methyl-ethylamino)-quinazoline-7-carboxylic acid [(S)-(4-chloro-3-fluoro-phenyl)-(S)-pyrrolidin-2-yl-methyl]-amide
CID 71529078
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
CID 78046338
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
CID 78100197
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
CID 122172687
US11447493, Example 53
CID 156086873
2-Chloro-5-fluoro-N-[4-(pyrrolidin-1-YL)quinazolin-7-YL]benzamide
CID 53137392
2-Chloro-4-fluoro-N-[4-(pyrrolidin-1-YL)quinazolin-6-YL]benzamide
CID 53140559
4-Chloro-N-[4-(pyrrolidin-1-YL)quinazolin-7-YL]benzamide
CID 53137371
2-Benzyl-7-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-YL]quinazoline
CID 45969694
[4-[2-(4-Chlorophenyl)quinazolin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45969758

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone (CID 70851063) is (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone is CCN(CCN(C)c1ncnc2cc(F)c(F)cc12)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1O.
What is the InChIKey of (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is FGEZGMDGAVHANZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H26ClF2N5O2/c1-3-31(21-12-32(13-22(21)33)24(34)15-4-6-16(25)7-5-15)9-8-30(2)23-17-10-18(26)19(27)11-20(17)28-14-29-23/h4-7,10-11,14,21-22,33H,3,8-9,12-13H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 489.95 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,4R)-3-[2-[(6,7-difluoroquinazolin-4-yl)-methylamino]ethyl-ethylamino]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 70851063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).