(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C23H27N5O4S — CID 135952221

IUPAC(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H27N5O4S/c1-16(27(2)15-21-25-20-8-4-3-7-19(20)23(30)26-21)22(29)24-17-9-11-18(12-10-17)33(31,32)28-13-5-6-14-28/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,24,29)(H,25,26,30)/t16-/m1/s1
InChIKeyYWDOYYYBZHNJTE-MRXNPFEDSA-N
MW469.57 g/mol
LogP2.17
Rot. Bonds7

About (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 135952221) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID135952221
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H27N5O4S/c1-16(27(2)15-21-25-20-8-4-3-7-19(20)23(30)26-21)22(29)24-17-9-11-18(12-10-17)33(31,32)28-13-5-6-14-28/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,24,29)(H,25,26,30)/t16-/m1/s1
InChIKeyYWDOYYYBZHNJTE-MRXNPFEDSA-N
XLogP2.17
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920487
(2S)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920488
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718628
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135886900
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 135898082
(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8517812
(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135899797
N-(2,4-dichlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135462208
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135715086
2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24665025
(2R)-2-[methyl(thiophen-3-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9054681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 135952221) is (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is YWDOYYYBZHNJTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-16(27(2)15-21-25-20-8-4-3-7-19(20)23(30)26-21)22(29)24-17-9-11-18(12-10-17)33(31,32)28-13-5-6-14-28/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,24,29)(H,25,26,30)/t16-/m1/s1.
What are the key properties of (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 469.57 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 135952221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).