3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C31H35FN4O5 — CID 164999759

IUPAC3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccoc2)C1
InChIInChI=1S/C31H35FN4O5/c1-30(32)9-6-24(26(16-30)22-8-15-41-18-22)28(38)34-13-10-31(40,11-14-34)19-35-20-33-27-25(29(35)39)7-12-36(27)23-4-2-21(17-37)3-5-23/h2-5,7-8,12,15,18,20,24,26,37,40H,6,9-11,13-14,16-17,19H2,1H3/t24-,26+,30?/m1/s1
InChIKeyCALVCNBLXOENOH-MJAHCGDXSA-N
MW562.64 g/mol
LogP3.94
Rot. Bonds6

About 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 164999759) has the molecular formula C31H35FN4O5 and a molecular weight of 562.64 g/mol. Its IUPAC name is 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID164999759
Molecular FormulaC31H35FN4O5
Molecular Weight562.64 g/mol
Exact Mass562.26
IUPAC Name3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccoc2)C1
InChIInChI=1S/C31H35FN4O5/c1-30(32)9-6-24(26(16-30)22-8-15-41-18-22)28(38)34-13-10-31(40,11-14-34)19-35-20-33-27-25(29(35)39)7-12-36(27)23-4-2-21(17-37)3-5-23/h2-5,7-8,12,15,18,20,24,26,37,40H,6,9-11,13-14,16-17,19H2,1H3/t24-,26+,30?/m1/s1
InChIKeyCALVCNBLXOENOH-MJAHCGDXSA-N
XLogP3.94
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(R)-5-(Furan-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 118045033
US11046681, Example 157
CID 138608224
US11046681, Example 57
CID 141668049
US11046681, Example 136
CID 132211883
US11046681, Example 151
CID 138609584
US11046681, Example 179
CID 138609590
US11046681, Example 178
CID 138609594
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 171364367
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 177379912
7-[4-(difluoromethoxy)phenyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 177379915
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 177379916
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 177379920

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 164999759) is 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is CC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccoc2)C1.
What is the InChIKey of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CALVCNBLXOENOH-MJAHCGDXSA-N. The full InChI is InChI=1S/C31H35FN4O5/c1-30(32)9-6-24(26(16-30)22-8-15-41-18-22)28(38)34-13-10-31(40,11-14-34)19-35-20-33-27-25(29(35)39)7-12-36(27)23-4-2-21(17-37)3-5-23/h2-5,7-8,12,15,18,20,24,26,37,40H,6,9-11,13-14,16-17,19H2,1H3/t24-,26+,30?/m1/s1.
What are the key properties of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 562.64 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164999759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).