formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

C20H29N5O5 — CID 154916104

IUPACformic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCO[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1Cc1cc(C)no1.O=CO
InChIInChI=1S/C19H27N5O3.CH2O2/c1-13-9-16(27-22-13)10-14-11-24(12-17(14)26-2)19-20-6-3-18(21-19)23-7-4-15(25)5-8-23;2-1-3/h3,6,9,14-15,17,25H,4-5,7-8,10-12H2,1-2H3;1H,(H,2,3)/t14-,17+;/m1./s1
InChIKeyCKYRFGAEOBHBIA-CVLQQERVSA-N
MW419.48 g/mol
LogP1.13
Rot. Bonds5

About formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 154916104) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Nameformic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID154916104
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Nameformic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCO[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1Cc1cc(C)no1.O=CO
InChIInChI=1S/C19H27N5O3.CH2O2/c1-13-9-16(27-22-13)10-14-11-24(12-17(14)26-2)19-20-6-3-18(21-19)23-7-4-15(25)5-8-23;2-1-3/h3,6,9,14-15,17,25H,4-5,7-8,10-12H2,1-2H3;1H,(H,2,3)/t14-,17+;/m1./s1
InChIKeyCKYRFGAEOBHBIA-CVLQQERVSA-N
XLogP1.13
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
CID 135098899
5-[[(3R,4R)-1-(6-chloroquinolin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole;formic acid
CID 154916429
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135110745
5-[[(3R,4R)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 135097503
5-[[(3R,4R)-4-methoxy-1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 135104274
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 135102515
2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 135110545
formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 154918807
(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113701
5-[[(3R,4R)-4-methoxy-1-piperidin-4-ylpyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 134698148
N-[(3S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 95130529
4-[5-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 135116570

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (CID 154916104) is formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is CO[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1Cc1cc(C)no1.O=CO.
What is the InChIKey of formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is CKYRFGAEOBHBIA-CVLQQERVSA-N. The full InChI is InChI=1S/C19H27N5O3.CH2O2/c1-13-9-16(27-22-13)10-14-11-24(12-17(14)26-2)19-20-6-3-18(21-19)23-7-4-15(25)5-8-23;2-1-3/h3,6,9,14-15,17,25H,4-5,7-8,10-12H2,1-2H3;1H,(H,2,3)/t14-,17+;/m1./s1.
What are the key properties of formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 419.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 154916104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).