1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one

C27H37FN4O2 — CID 42784876

IUPAC1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCc2nc(Cc3ccc(F)cc3)nc(N3CCOCC3)c2C1)CC(C)(C)C
InChIInChI=1S/C27H37FN4O2/c1-19(17-27(2,3)4)15-25(33)32-10-9-23-22(18-32)26(31-11-13-34-14-12-31)30-24(29-23)16-20-5-7-21(28)8-6-20/h5-8,19H,9-18H2,1-4H3
InChIKeyPXCCPSLQFPBLNB-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.39
Rot. Bonds6

About 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one

1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 42784876) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one
PubChem CID42784876
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC Name1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCc2nc(Cc3ccc(F)cc3)nc(N3CCOCC3)c2C1)CC(C)(C)C
InChIInChI=1S/C27H37FN4O2/c1-19(17-27(2,3)4)15-25(33)32-10-9-23-22(18-32)26(31-11-13-34-14-12-31)30-24(29-23)16-20-5-7-21(28)8-6-20/h5-8,19H,9-18H2,1-4H3
InChIKeyPXCCPSLQFPBLNB-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one (CID 42784876) is 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCc2nc(Cc3ccc(F)cc3)nc(N3CCOCC3)c2C1)CC(C)(C)C.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is PXCCPSLQFPBLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-19(17-27(2,3)4)15-25(33)32-10-9-23-22(18-32)26(31-11-13-34-14-12-31)30-24(29-23)16-20-5-7-21(28)8-6-20/h5-8,19H,9-18H2,1-4H3.
What are the key properties of 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one?
1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 468.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 42784876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).