2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C41H48ClF3N10O2 — CID 159015414

IUPAC2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCN1CCCN(c2nc(Cl)nc3ccccc23)CC1.CN1CCCN(c2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3ccccc23)CC1
InChIInChI=1S/C27H31F3N6O2.C14H17ClN4/c1-34-12-4-13-35(16-15-34)25-22-5-2-3-6-23(22)32-26(33-25)31-20-11-14-36(18-20)24(37)17-19-7-9-21(10-8-19)38-27(28,29)30;1-18-7-4-8-19(10-9-18)13-11-5-2-3-6-12(11)16-14(15)17-13/h2-3,5-10,20H,4,11-18H2,1H3,(H,31,32,33);2-3,5-6H,4,7-10H2,1H3/t20-;/m0./s1
InChIKeyJTAHMWUUOAQMAF-BDQAORGHSA-N
MW805.35 g/mol
LogP6.35
Rot. Bonds7

About 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 159015414) has the molecular formula C41H48ClF3N10O2 and a molecular weight of 805.35 g/mol. Its IUPAC name is 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID159015414
Molecular FormulaC41H48ClF3N10O2
Molecular Weight805.35 g/mol
Exact Mass804.36
IUPAC Name2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCN1CCCN(c2nc(Cl)nc3ccccc23)CC1.CN1CCCN(c2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3ccccc23)CC1
InChIInChI=1S/C27H31F3N6O2.C14H17ClN4/c1-34-12-4-13-35(16-15-34)25-22-5-2-3-6-23(22)32-26(33-25)31-20-11-14-36(18-20)24(37)17-19-7-9-21(10-8-19)38-27(28,29)30;1-18-7-4-8-19(10-9-18)13-11-5-2-3-6-12(11)16-14(15)17-13/h2-3,5-10,20H,4,11-18H2,1H3,(H,31,32,33);2-3,5-6H,4,7-10H2,1H3/t20-;/m0./s1
InChIKeyJTAHMWUUOAQMAF-BDQAORGHSA-N
XLogP6.35
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.35
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 159015414) is 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is CN1CCCN(c2nc(Cl)nc3ccccc23)CC1.CN1CCCN(c2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3ccccc23)CC1.
What is the InChIKey of 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JTAHMWUUOAQMAF-BDQAORGHSA-N. The full InChI is InChI=1S/C27H31F3N6O2.C14H17ClN4/c1-34-12-4-13-35(16-15-34)25-22-5-2-3-6-23(22)32-26(33-25)31-20-11-14-36(18-20)24(37)17-19-7-9-21(10-8-19)38-27(28,29)30;1-18-7-4-8-19(10-9-18)13-11-5-2-3-6-12(11)16-14(15)17-13/h2-3,5-10,20H,4,11-18H2,1H3,(H,31,32,33);2-3,5-6H,4,7-10H2,1H3/t20-;/m0./s1.
What are the key properties of 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 805.35 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 159015414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).