N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide

C31H31N9O3 — CID 57335758

IUPACN,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cnn(C)c5)cc4n3)cn2)cc1
InChIInChI=1S/C31H31N9O3/c1-38(2)30(41)20-4-8-24(9-5-20)34-31(42)36-27-11-7-22(17-32-27)28-35-26-16-21(23-18-33-39(3)19-23)6-10-25(26)29(37-28)40-12-14-43-15-13-40/h4-11,16-19H,12-15H2,1-3H3,(H2,32,34,36,42)
InChIKeyXSGOZMXDYXUNIL-UHFFFAOYSA-N
MW577.65 g/mol
LogP4.27
Rot. Bonds6

About N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide

N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (PubChem CID 57335758) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
PubChem CID57335758
Molecular FormulaC31H31N9O3
Molecular Weight577.65 g/mol
Exact Mass577.25
IUPAC NameN,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cnn(C)c5)cc4n3)cn2)cc1
InChIInChI=1S/C31H31N9O3/c1-38(2)30(41)20-4-8-24(9-5-20)34-31(42)36-27-11-7-22(17-32-27)28-35-26-16-21(23-18-33-39(3)19-23)6-10-25(26)29(37-28)40-12-14-43-15-13-40/h4-11,16-19H,12-15H2,1-3H3,(H2,32,34,36,42)
InChIKeyXSGOZMXDYXUNIL-UHFFFAOYSA-N
XLogP4.27
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[7-(furan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515033
4-[[5-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N-methylbenzamide
CID 68915299
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760
2-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335480
4-[[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334276
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
1-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 161161749
4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335900
N-[4-[[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67516188
N-[4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 67515024
4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335029
4-[[2-fluoro-4-[7-[5-(2-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515506

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (CID 57335758) is N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cnn(C)c5)cc4n3)cn2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The InChIKey is XSGOZMXDYXUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O3/c1-38(2)30(41)20-4-8-24(9-5-20)34-31(42)36-27-11-7-22(17-32-27)28-35-26-16-21(23-18-33-39(3)19-23)6-10-25(26)29(37-28)40-12-14-43-15-13-40/h4-11,16-19H,12-15H2,1-3H3,(H2,32,34,36,42).
What are the key properties of N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide has a molecular weight of 577.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is sourced from PubChem (CID 57335758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).