5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine

C19H19N5O2S — CID 159454780

IUPAC5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine
SMILESCn1cc(-n2ccc3nc(Cc4cccs4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C19H19N5O2S/c1-23-11-13(10-20-23)24-6-4-16-18(24)19(26-14-5-7-25-12-14)22-17(21-16)9-15-3-2-8-27-15/h2-4,6,8,10-11,14H,5,7,9,12H2,1H3/t14-/m0/s1
InChIKeyLTVFQKCUTPMMNQ-AWEZNQCLSA-N
MW381.46 g/mol
LogP2.97
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine

5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine (PubChem CID 159454780) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine
PubChem CID159454780
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine
SMILESCn1cc(-n2ccc3nc(Cc4cccs4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C19H19N5O2S/c1-23-11-13(10-20-23)24-6-4-16-18(24)19(26-14-5-7-25-12-14)22-17(21-16)9-15-3-2-8-27-15/h2-4,6,8,10-11,14H,5,7,9,12H2,1H3/t14-/m0/s1
InChIKeyLTVFQKCUTPMMNQ-AWEZNQCLSA-N
XLogP2.97
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine (CID 159454780) is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine is Cn1cc(-n2ccc3nc(Cc4cccs4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine?
The InChIKey is LTVFQKCUTPMMNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-23-11-13(10-20-23)24-6-4-16-18(24)19(26-14-5-7-25-12-14)22-17(21-16)9-15-3-2-8-27-15/h2-4,6,8,10-11,14H,5,7,9,12H2,1H3/t14-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine?
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine has a molecular weight of 381.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 159454780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).