[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea

C23H27N5O6S — CID 163377479

IUPAC[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea
SMILESCO[C@@]1(c2cc(OCC3CS(=O)(=O)C3)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1
InChIInChI=1S/C23H27N5O6S/c1-14-5-17(19-8-21(27-22(24)29)25-13-28(14)19)18-6-16(34-9-15-10-35(30,31)11-15)7-20(26-18)23(32-2)3-4-33-12-23/h5-8,13,15H,3-4,9-12H2,1-2H3,(H3,24,27,29)/t23-/m0/s1
InChIKeyNZENNHFSFIKHEM-QHCPKHFHSA-N
MW501.57 g/mol
LogP1.88
Rot. Bonds7

About [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea

[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea (PubChem CID 163377479) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea.

Molecular Properties

Compound Name[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea
PubChem CID163377479
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea
SMILESCO[C@@]1(c2cc(OCC3CS(=O)(=O)C3)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1
InChIInChI=1S/C23H27N5O6S/c1-14-5-17(19-8-21(27-22(24)29)25-13-28(14)19)18-6-16(34-9-15-10-35(30,31)11-15)7-20(26-18)23(32-2)3-4-33-12-23/h5-8,13,15H,3-4,9-12H2,1-2H3,(H3,24,27,29)/t23-/m0/s1
InChIKeyNZENNHFSFIKHEM-QHCPKHFHSA-N
XLogP1.88
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea?
The IUPAC name of [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea (CID 163377479) is [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea.
What is the SMILES notation for [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea?
The canonical SMILES for [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea is CO[C@@]1(c2cc(OCC3CS(=O)(=O)C3)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1.
What is the InChIKey of [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea?
The InChIKey is NZENNHFSFIKHEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-14-5-17(19-8-21(27-22(24)29)25-13-28(14)19)18-6-16(34-9-15-10-35(30,31)11-15)7-20(26-18)23(32-2)3-4-33-12-23/h5-8,13,15H,3-4,9-12H2,1-2H3,(H3,24,27,29)/t23-/m0/s1.
What are the key properties of [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea?
[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea has a molecular weight of 501.57 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea is sourced from PubChem (CID 163377479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).