1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde

C20H22F2N6O2 — CID 139358186

IUPAC1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde
SMILESCOCC1(C=O)CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C20H22F2N6O2/c1-13-5-20(11-29,12-30-2)10-27(8-13)16-3-4-23-19(26-16)15-6-25-17-7-24-14(18(21)22)9-28(15)17/h3-4,6-7,9,11,13,18H,5,8,10,12H2,1-2H3
InChIKeyMCDDSXRCQXIETN-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.80
Rot. Bonds6

About 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde

1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde (PubChem CID 139358186) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde
PubChem CID139358186
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde
SMILESCOCC1(C=O)CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C20H22F2N6O2/c1-13-5-20(11-29,12-30-2)10-27(8-13)16-3-4-23-19(26-16)15-6-25-17-7-24-14(18(21)22)9-28(15)17/h3-4,6-7,9,11,13,18H,5,8,10,12H2,1-2H3
InChIKeyMCDDSXRCQXIETN-UHFFFAOYSA-N
XLogP2.80
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde?
The IUPAC name of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde (CID 139358186) is 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde is COCC1(C=O)CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.
What is the InChIKey of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde?
The InChIKey is MCDDSXRCQXIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-13-5-20(11-29,12-30-2)10-27(8-13)16-3-4-23-19(26-16)15-6-25-17-7-24-14(18(21)22)9-28(15)17/h3-4,6-7,9,11,13,18H,5,8,10,12H2,1-2H3.
What are the key properties of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde?
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde has a molecular weight of 416.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-(methoxymethyl)-5-methylpiperidine-3-carbaldehyde is sourced from PubChem (CID 139358186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).