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

C31H29FN8O3 — CID 153250938

IUPAC1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
SMILESCC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)c(F)c2)cc1
InChIInChI=1S/C31H29FN8O3/c1-19(41)13-20-3-5-23(6-4-20)35-31(42)36-24-7-8-25(26(32)15-24)29-37-27-14-21(22-17-34-39(2)18-22)16-33-28(27)30(38-29)40-9-11-43-12-10-40/h3-8,14-18H,9-13H2,1-2H3,(H2,35,36,42)
InChIKeyWTHQIUBFGZCWGG-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.84
Rot. Bonds7

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

1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 153250938) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
PubChem CID153250938
Molecular FormulaC31H29FN8O3
Molecular Weight580.62 g/mol
Exact Mass580.23
IUPAC Name1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
SMILESCC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)c(F)c2)cc1
InChIInChI=1S/C31H29FN8O3/c1-19(41)13-20-3-5-23(6-4-20)35-31(42)36-24-7-8-25(26(32)15-24)29-37-27-14-21(22-17-34-39(2)18-22)16-33-28(27)30(38-29)40-9-11-43-12-10-40/h3-8,14-18H,9-13H2,1-2H3,(H2,35,36,42)
InChIKeyWTHQIUBFGZCWGG-UHFFFAOYSA-N
XLogP4.84
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-3-carboxamide
CID 11496164
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-4-ylurea
CID 44187604
1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
CID 44187783
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-4-yl-urea
CID 44188842
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-3-yl-urea
CID 44188843
1-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44606133
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(4-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]benzamide
CID 76335804
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
5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-(5-morpholin-4-yl-2-pyridinyl)pyrimidin-2-amine
CID 155553415
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(2-methylpyridin-4-yl)urea
CID 44187779

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea (CID 153250938) is 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)c(F)c2)cc1.
What is the InChIKey of 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
The InChIKey is WTHQIUBFGZCWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3/c1-19(41)13-20-3-5-23(6-4-20)35-31(42)36-24-7-8-25(26(32)15-24)29-37-27-14-21(22-17-34-39(2)18-22)16-33-28(27)30(38-29)40-9-11-43-12-10-40/h3-8,14-18H,9-13H2,1-2H3,(H2,35,36,42).
What are the key properties of 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 580.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 153250938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).