(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

C28H38FN5O — CID 90083386

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4ccc(CF)cc43)[C@@H](C)C2)CC1
InChIInChI=1S/C28H38FN5O/c1-19-17-33(13-14-34(19)25-8-7-23-6-5-22(16-29)15-24(23)25)28(4)9-11-32(12-10-28)27(35)26-20(2)30-18-31-21(26)3/h5-6,15,18-19,25H,7-14,16-17H2,1-4H3/t19-,25?/m0/s1
InChIKeyBTEHKKRMGSVDBI-UBDBMELISA-N
MW479.64 g/mol
LogP4.25
Rot. Bonds4

About (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 90083386) has the molecular formula C28H38FN5O and a molecular weight of 479.64 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID90083386
Molecular FormulaC28H38FN5O
Molecular Weight479.64 g/mol
Exact Mass479.31
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4ccc(CF)cc43)[C@@H](C)C2)CC1
InChIInChI=1S/C28H38FN5O/c1-19-17-33(13-14-34(19)25-8-7-23-6-5-22(16-29)15-24(23)25)28(4)9-11-32(12-10-28)27(35)26-20(2)30-18-31-21(26)3/h5-6,15,18-19,25H,7-14,16-17H2,1-4H3/t19-,25?/m0/s1
InChIKeyBTEHKKRMGSVDBI-UBDBMELISA-N
XLogP4.25
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 90083386) is (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4ccc(CF)cc43)[C@@H](C)C2)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is BTEHKKRMGSVDBI-UBDBMELISA-N. The full InChI is InChI=1S/C28H38FN5O/c1-19-17-33(13-14-34(19)25-8-7-23-6-5-22(16-29)15-24(23)25)28(4)9-11-32(12-10-28)27(35)26-20(2)30-18-31-21(26)3/h5-6,15,18-19,25H,7-14,16-17H2,1-4H3/t19-,25?/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 479.64 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 90083386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).