N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

C18H21N7O2S — CID 135129172

IUPACN-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOCC(C)Oc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12
InChIInChI=1S/C18H21N7O2S/c1-11-7-15(28-23-11)21-18-20-14-5-6-25(13-8-19-24(3)9-13)16(14)17(22-18)27-12(2)10-26-4/h5-9,12H,10H2,1-4H3,(H,20,21,22)
InChIKeyKPPMCZLHVILBRV-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.08
Rot. Bonds7

About N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129172) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129172
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC NameN-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOCC(C)Oc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12
InChIInChI=1S/C18H21N7O2S/c1-11-7-15(28-23-11)21-18-20-14-5-6-25(13-8-19-24(3)9-13)16(14)17(22-18)27-12(2)10-26-4/h5-9,12H,10H2,1-4H3,(H,20,21,22)
InChIKeyKPPMCZLHVILBRV-UHFFFAOYSA-N
XLogP3.08
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129172) is N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COCC(C)Oc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12.
What is the InChIKey of N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is KPPMCZLHVILBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-11-7-15(28-23-11)21-18-20-14-5-6-25(13-8-19-24(3)9-13)16(14)17(22-18)27-12(2)10-26-4/h5-9,12H,10H2,1-4H3,(H,20,21,22).
What are the key properties of N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 399.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methoxypropan-2-yloxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 135129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).