[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone

C28H38N4O3 — CID 118147976

IUPAC[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
SMILESCC1(CN2CCC(COc3ncc(-c4ccc(C(=O)N5CCC[C@@H]5CO)cc4)cn3)CC2)CCC1
InChIInChI=1S/C28H38N4O3/c1-28(11-3-12-28)20-31-14-9-21(10-15-31)19-35-27-29-16-24(17-30-27)22-5-7-23(8-6-22)26(34)32-13-2-4-25(32)18-33/h5-8,16-17,21,25,33H,2-4,9-15,18-20H2,1H3/t25-/m1/s1
InChIKeyRQDMQBWSSYVDMM-RUZDIDTESA-N
MW478.64 g/mol
LogP4.02
Rot. Bonds8

About [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone (PubChem CID 118147976) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
PubChem CID118147976
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
SMILESCC1(CN2CCC(COc3ncc(-c4ccc(C(=O)N5CCC[C@@H]5CO)cc4)cn3)CC2)CCC1
InChIInChI=1S/C28H38N4O3/c1-28(11-3-12-28)20-31-14-9-21(10-15-31)19-35-27-29-16-24(17-30-27)22-5-7-23(8-6-22)26(34)32-13-2-4-25(32)18-33/h5-8,16-17,21,25,33H,2-4,9-15,18-20H2,1H3/t25-/m1/s1
InChIKeyRQDMQBWSSYVDMM-RUZDIDTESA-N
XLogP4.02
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-fluoro-4-[3-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147931
[2-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147806
(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147814
[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90032122
(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118126271
N,N-dimethyl-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzamide
CID 118147802
(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147875
(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147990
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017314
[2-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90018718
[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017586

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
The IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone (CID 118147976) is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
The canonical SMILES for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone is CC1(CN2CCC(COc3ncc(-c4ccc(C(=O)N5CCC[C@@H]5CO)cc4)cn3)CC2)CCC1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
The InChIKey is RQDMQBWSSYVDMM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38N4O3/c1-28(11-3-12-28)20-31-14-9-21(10-15-31)19-35-27-29-16-24(17-30-27)22-5-7-23(8-6-22)26(34)32-13-2-4-25(32)18-33/h5-8,16-17,21,25,33H,2-4,9-15,18-20H2,1H3/t25-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone?
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone has a molecular weight of 478.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone is sourced from PubChem (CID 118147976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).