1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea

C31H27FN8O3 — CID 149343089

IUPAC1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea
SMILESCC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cncnc5)cc4n3)cc2)c(F)c1
InChIInChI=1S/C31H27FN8O3/c1-19(41)12-20-2-7-26(25(32)13-20)38-31(42)36-24-5-3-21(4-6-24)29-37-27-14-22(23-15-33-18-34-16-23)17-35-28(27)30(39-29)40-8-10-43-11-9-40/h2-7,13-18H,8-12H2,1H3,(H2,36,38,42)
InChIKeyYEOATQQQHFHFHC-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.90
Rot. Bonds7

About 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea

1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 149343089) has the molecular formula C31H27FN8O3 and a molecular weight of 578.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea
PubChem CID149343089
Molecular FormulaC31H27FN8O3
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea
SMILESCC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cncnc5)cc4n3)cc2)c(F)c1
InChIInChI=1S/C31H27FN8O3/c1-19(41)12-20-2-7-26(25(32)13-20)38-31(42)36-24-5-3-21(4-6-24)29-37-27-14-22(23-15-33-18-34-16-23)17-35-28(27)30(39-29)40-8-10-43-11-9-40/h2-7,13-18H,8-12H2,1H3,(H2,36,38,42)
InChIKeyYEOATQQQHFHFHC-UHFFFAOYSA-N
XLogP4.90
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea with MolForge

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Related Compounds

2-[[4-[5,6,7,8-Tetrahydro-4-[(3S)-3-methyl-4-morpholinyl]-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]amino]-4(3H)-pyrimidinone
CID 59239300
N~4~-[4-(Morpholin-4-Yl)phenyl]-N~6~-(Pyridin-3-Ylmethyl)pyrido[3,2-D]pyrimidine-4,6-Diamine
CID 73386687
N-(4-(3-(4-(4-Morpholinopyrido[3,2-d]pyrimidin-2-yl)phenyl)ureido)phenyl)acetamide
CID 137635885
N-methyl-4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 137641431
1-[4-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-phenylurea
CID 137653212
2-N-(2,4-difluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145971580
2-(morpholinomethyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 22030144
N-(6-(2-aminopyrimidin-5-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 23630332
2-(((2S,6R)-2,6-dimethylmorpholino)methyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 44587934
6-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)anilino]-1H-pyridin-2-one
CID 44814563
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 44816122
n-(6-(6-Aminopyridin-3-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 53321409

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea (CID 149343089) is 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cncnc5)cc4n3)cc2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is YEOATQQQHFHFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O3/c1-19(41)12-20-2-7-26(25(32)13-20)38-31(42)36-24-5-3-21(4-6-24)29-37-27-14-22(23-15-33-18-34-16-23)17-35-28(27)30(39-29)40-8-10-43-11-9-40/h2-7,13-18H,8-12H2,1H3,(H2,36,38,42).
What are the key properties of 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea?
1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 578.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 149343089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).