[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C28H38FN5O2 — CID 163200316

IUPAC[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCC(C)N1CC[C@@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C28H38FN5O2/c1-18(2)33-10-7-24(25(16-33)20-5-4-6-22(29)14-20)27(35)34-17-26-21(13-19(34)3)15-30-28(32-26)31-23-8-11-36-12-9-23/h4-6,14-15,18-19,23-25H,7-13,16-17H2,1-3H3,(H,30,31,32)/t19-,24-,25+/m1/s1
InChIKeyMTJCVEOSXBYFDI-WVQWTBLQSA-N
MW495.64 g/mol
LogP3.99
Rot. Bonds5

About [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 163200316) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID163200316
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Name[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCC(C)N1CC[C@@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C28H38FN5O2/c1-18(2)33-10-7-24(25(16-33)20-5-4-6-22(29)14-20)27(35)34-17-26-21(13-19(34)3)15-30-28(32-26)31-23-8-11-36-12-9-23/h4-6,14-15,18-19,23-25H,7-13,16-17H2,1-3H3,(H,30,31,32)/t19-,24-,25+/m1/s1
InChIKeyMTJCVEOSXBYFDI-WVQWTBLQSA-N
XLogP3.99
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645256
6-(2-Fluorobenzyl)-8-methyl-2-(tetrahydro-2h-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 23434654
1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylicAcidEthylamide
CID 46900386
1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylic Acid Isopropylamide
CID 46900387
1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylic Acid Isobutylamide
CID 46900388
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 53353954
US11319299, Example 370
CID 164608033
US11319299, Example 371
CID 164608034
3-Phenyl-2-(4-((4-(pyrimidin-2-yl)piperazin-1-yl)methyl)phenyl)-1,6-naphthyridin-5(6H)-one (7f)
CID 91970512
2-amino-4-methyl-6-(6-methylpyridin-3-yl)-8-(tetrahydro-2H-pyran-4-yl)pteridin-7(8H)-one
CID 49800135
N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645259
N-[(3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645261

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 163200316) is [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is CC(C)N1CC[C@@H](C(=O)N2Cc3nc(NC4CCOCC4)ncc3C[C@H]2C)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is MTJCVEOSXBYFDI-WVQWTBLQSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-18(2)33-10-7-24(25(16-33)20-5-4-6-22(29)14-20)27(35)34-17-26-21(13-19(34)3)15-30-28(32-26)31-23-8-11-36-12-9-23/h4-6,14-15,18-19,23-25H,7-13,16-17H2,1-3H3,(H,30,31,32)/t19-,24-,25+/m1/s1.
What are the key properties of [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 495.64 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 163200316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).