5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol

C16H23ClN4O5 — CID 145183395

IUPAC5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
SMILESCC(C)(O)O.CON(C)C(=O)C1CCC(n2ccc3c(Cl)ncnc32)O1
InChIInChI=1S/C13H15ClN4O3.C3H8O2/c1-17(20-2)13(19)9-3-4-10(21-9)18-6-5-8-11(14)15-7-16-12(8)18;1-3(2,4)5/h5-7,9-10H,3-4H2,1-2H3;4-5H,1-2H3
InChIKeySJBGXJDPTVDGKR-UHFFFAOYSA-N
MW386.84 g/mol
LogP1.49
Rot. Bonds3

About 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol

5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol (PubChem CID 145183395) has the molecular formula C16H23ClN4O5 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol.

Molecular Properties

Compound Name5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
PubChem CID145183395
Molecular FormulaC16H23ClN4O5
Molecular Weight386.84 g/mol
Exact Mass386.14
IUPAC Name5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
SMILESCC(C)(O)O.CON(C)C(=O)C1CCC(n2ccc3c(Cl)ncnc32)O1
InChIInChI=1S/C13H15ClN4O3.C3H8O2/c1-17(20-2)13(19)9-3-4-10(21-9)18-6-5-8-11(14)15-7-16-12(8)18;1-3(2,4)5/h5-7,9-10H,3-4H2,1-2H3;4-5H,1-2H3
InChIKeySJBGXJDPTVDGKR-UHFFFAOYSA-N
XLogP1.49
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxypropan-2-yloxy)-N-methoxy-N,3-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carboxamide
CID 142528205
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 156542770
4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane
CID 156542669
2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol
CID 155175387
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
CID 145263750
8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline
CID 145263919
2-[[(1S,2R,3R,4R,5S)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)-2-methyl-3-bicyclo[3.1.0]hexanyl]oxy]propan-2-ol
CID 155185192

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol?
The IUPAC name of 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol (CID 145183395) is 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol.
What is the SMILES notation for 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol?
The canonical SMILES for 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol is CC(C)(O)O.CON(C)C(=O)C1CCC(n2ccc3c(Cl)ncnc32)O1.
What is the InChIKey of 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol?
The InChIKey is SJBGXJDPTVDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3.C3H8O2/c1-17(20-2)13(19)9-3-4-10(21-9)18-6-5-8-11(14)15-7-16-12(8)18;1-3(2,4)5/h5-7,9-10H,3-4H2,1-2H3;4-5H,1-2H3.
What are the key properties of 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol?
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol has a molecular weight of 386.84 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol is sourced from PubChem (CID 145183395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).