[4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone

C25H23FN6O2 — CID 164617145

IUPAC[4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)ccc1F
InChIInChI=1S/C25H23FN6O2/c1-34-22-14-18(6-7-19(22)26)30-24-23-21(28-15-29-24)9-8-20(31-23)16-2-4-17(5-3-16)25(33)32-12-10-27-11-13-32/h2-9,14-15,27H,10-13H2,1H3,(H,28,29,30)
InChIKeyNPZBGSCEEAHWNK-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.63
Rot. Bonds5

About [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone

[4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 164617145) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID164617145
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name[4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)ccc1F
InChIInChI=1S/C25H23FN6O2/c1-34-22-14-18(6-7-19(22)26)30-24-23-21(28-15-29-24)9-8-20(31-23)16-2-4-17(5-3-16)25(33)32-12-10-27-11-13-32/h2-9,14-15,27H,10-13H2,1H3,(H,28,29,30)
InChIKeyNPZBGSCEEAHWNK-UHFFFAOYSA-N
XLogP3.63
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

Bay-885
CID 134128280
[2-Azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
CID 137333967
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
Mnk/pim-IN-1
CID 150237192
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
Piperazine, 1-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-4-benzoyl-
CID 11374836
N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786071
[4-(2,4-Diaminoquinazolin-5-yloxymethyl)piperidin-1-yl]-p-tolylmethanone
CID 25002759
[4-(2,4-Diaminoquinazolin-5-yloxymethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 25002760
[4-(2,4-Diamino-quinazolin-5-yloxymethyl)-piperidin-1-yl]-(3,4-difluorophenyl)-methanone
CID 25002761
[4-(2,4-Diaminoquinazolin-5-yloxymethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 25002762
[4-(2,4-Diaminoquinazolin-5-yloxymethyl)piperidin-1-yl](2-fluorophenyl)methanone
CID 25007787

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (CID 164617145) is [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is COc1cc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)ccc1F.
What is the InChIKey of [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is NPZBGSCEEAHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-34-22-14-18(6-7-19(22)26)30-24-23-21(28-15-29-24)9-8-20(31-23)16-2-4-17(5-3-16)25(33)32-12-10-27-11-13-32/h2-9,14-15,27H,10-13H2,1H3,(H,28,29,30).
What are the key properties of [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
[4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 458.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 164617145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).