N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide

C25H28N6O3 — CID 147921458

IUPACN,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
SMILESCCC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIInChI=1S/C25H28N6O3/c1-4-22(32)27-19-9-7-16(8-10-19)24(34)31-12-11-20(15-31)28-25-26-14-18-6-5-17(13-21(18)29-25)23(33)30(2)3/h5-10,13-14,20H,4,11-12,15H2,1-3H3,(H,27,32)(H,26,28,29)
InChIKeyIICXTPOQWARWOV-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.01
Rot. Bonds6

About N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide

N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide (PubChem CID 147921458) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
PubChem CID147921458
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
SMILESCCC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIInChI=1S/C25H28N6O3/c1-4-22(32)27-19-9-7-16(8-10-19)24(34)31-12-11-20(15-31)28-25-26-14-18-6-5-17(13-21(18)29-25)23(33)30(2)3/h5-10,13-14,20H,4,11-12,15H2,1-3H3,(H,27,32)(H,26,28,29)
InChIKeyIICXTPOQWARWOV-UHFFFAOYSA-N
XLogP3.01
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[(3S)-3-[(6-chloroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 157396801
N,N-dimethyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyridine-3-carboxamide
CID 133366737
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 151968069
4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
CID 156626157
N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
CID 162690060
(3R)-1-[4-(propanoylamino)benzoyl]-N-propylpiperidine-3-carboxamide
CID 92729051
1-[4-(propanoylamino)benzoyl]-N-propylpiperidine-3-carboxamide
CID 46384498

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide?
The IUPAC name of N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide (CID 147921458) is N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide is CCC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide?
The InChIKey is IICXTPOQWARWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-4-22(32)27-19-9-7-16(8-10-19)24(34)31-12-11-20(15-31)28-25-26-14-18-6-5-17(13-21(18)29-25)23(33)30(2)3/h5-10,13-14,20H,4,11-12,15H2,1-3H3,(H,27,32)(H,26,28,29).
What are the key properties of N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide?
N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide is sourced from PubChem (CID 147921458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).