5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine

C18H18N6O2S — CID 135129199

IUPAC5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4ccsc4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C18H18N6O2S/c1-23-9-13(8-19-23)24-5-2-15-16(24)17(26-14-3-6-25-10-14)22-18(21-15)20-12-4-7-27-11-12/h2,4-5,7-9,11,14H,3,6,10H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyKJTQHUAXPYCNQN-AWEZNQCLSA-N
MW382.45 g/mol
LogP3.13
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine

5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129199) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129199
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4ccsc4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C18H18N6O2S/c1-23-9-13(8-19-23)24-5-2-15-16(24)17(26-14-3-6-25-10-14)22-18(21-15)20-12-4-7-27-11-12/h2,4-5,7-9,11,14H,3,6,10H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyKJTQHUAXPYCNQN-AWEZNQCLSA-N
XLogP3.13
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine (CID 135129199) is 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4ccsc4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is KJTQHUAXPYCNQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-23-9-13(8-19-23)24-5-2-15-16(24)17(26-14-3-6-25-10-14)22-18(21-15)20-12-4-7-27-11-12/h2,4-5,7-9,11,14H,3,6,10H2,1H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine?
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 382.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).