3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide

C31H28FN9O3 — CID 67516087

IUPAC3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cncnc5)cc4n3)cc2)c(F)c1
InChIInChI=1S/C31H28FN9O3/c1-40(2)30(42)20-5-8-25(24(32)13-20)38-31(43)36-23-6-3-19(4-7-23)28-37-26-14-21(22-15-33-18-34-16-22)17-35-27(26)29(39-28)41-9-11-44-12-10-41/h3-8,13-18H,9-12H2,1-2H3,(H2,36,38,43)
InChIKeyHVSVYQTXXALWJN-UHFFFAOYSA-N
MW593.62 g/mol
LogP4.47
Rot. Bonds6

About 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide

3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 67516087) has the molecular formula C31H28FN9O3 and a molecular weight of 593.62 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID67516087
Molecular FormulaC31H28FN9O3
Molecular Weight593.62 g/mol
Exact Mass593.23
IUPAC Name3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cncnc5)cc4n3)cc2)c(F)c1
InChIInChI=1S/C31H28FN9O3/c1-40(2)30(42)20-5-8-25(24(32)13-20)38-31(43)36-23-6-3-19(4-7-23)28-37-26-14-21(22-15-33-18-34-16-22)17-35-27(26)29(39-28)41-9-11-44-12-10-41/h3-8,13-18H,9-12H2,1-2H3,(H2,36,38,43)
InChIKeyHVSVYQTXXALWJN-UHFFFAOYSA-N
XLogP4.47
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-fluoro-4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67518025
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-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335900
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
N-[2-fluoro-4-[[4-[7-(furan-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514333
4-[[2-fluoro-4-[7-[5-(2-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515506
5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide
CID 123381811
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide
CID 67514565
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586
4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335029
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760
N-[4-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide
CID 123353358

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide (CID 67516087) is 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cncnc5)cc4n3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is HVSVYQTXXALWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O3/c1-40(2)30(42)20-5-8-25(24(32)13-20)38-31(43)36-23-6-3-19(4-7-23)28-37-26-14-21(22-15-33-18-34-16-22)17-35-27(26)29(39-28)41-9-11-44-12-10-41/h3-8,13-18H,9-12H2,1-2H3,(H2,36,38,43).
What are the key properties of 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 593.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 67516087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).