1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C34H34ClFN4O6 — CID 159805106

IUPAC1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCOc1nc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C34H34ClFN4O6/c1-43-32-28(45-14-2-11-40-12-15-44-16-13-40)20-27-31(39-32)33(38-21-37-27)46-25-8-5-23(26(35)19-25)18-30(42)34(9-10-34)29(41)17-22-3-6-24(36)7-4-22/h3-8,19-21H,2,9-18H2,1H3
InChIKeyNKHFTYOONUOSIW-UHFFFAOYSA-N
MW649.12 g/mol
LogP5.42
Rot. Bonds14

About 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 159805106) has the molecular formula C34H34ClFN4O6 and a molecular weight of 649.12 g/mol. Its IUPAC name is 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
PubChem CID159805106
Molecular FormulaC34H34ClFN4O6
Molecular Weight649.12 g/mol
Exact Mass648.22
IUPAC Name1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCOc1nc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C34H34ClFN4O6/c1-43-32-28(45-14-2-11-40-12-15-44-16-13-40)20-27-31(39-32)33(38-21-37-27)46-25-8-5-23(26(35)19-25)18-30(42)34(9-10-34)29(41)17-22-3-6-24(36)7-4-22/h3-8,19-21H,2,9-18H2,1H3
InChIKeyNKHFTYOONUOSIW-UHFFFAOYSA-N
XLogP5.42
TPSA112.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.12
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-N'-[2-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755702
1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 159303785
2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone
CID 58065231
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
CID 162200789
1-N-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367604
1-(4-chloro-3-methylphenyl)-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one
CID 158044793
1-[1-[2-[4-(2-chloropyrido[2,3-b]pyrazin-8-yl)oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-(3-morpholin-4-ylpropoxy)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 159470045
1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea
CID 146438740
N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide
CID 167112882
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181
8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile
CID 158172233
1-N'-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139408303

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 159805106) is 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is COc1nc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The InChIKey is NKHFTYOONUOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN4O6/c1-43-32-28(45-14-2-11-40-12-15-44-16-13-40)20-27-31(39-32)33(38-21-37-27)46-25-8-5-23(26(35)19-25)18-30(42)34(9-10-34)29(41)17-22-3-6-24(36)7-4-22/h3-8,19-21H,2,9-18H2,1H3.
What are the key properties of 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 649.12 g/mol, XLogP of 5.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 159805106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).