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

C21H25N7O3S — CID 135129188

IUPACN-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOCCn1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C21H25N7O3S/c1-14-11-18(32-26-14)24-21-23-17-3-6-28(15-12-22-27(13-15)7-10-29-2)19(17)20(25-21)31-16-4-8-30-9-5-16/h3,6,11-13,16H,4-5,7-10H2,1-2H3,(H,23,24,25)
InChIKeyZACDNYVNGNTVFZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.33
Rot. Bonds8

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

N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129188) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129188
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC NameN-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOCCn1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C21H25N7O3S/c1-14-11-18(32-26-14)24-21-23-17-3-6-28(15-12-22-27(13-15)7-10-29-2)19(17)20(25-21)31-16-4-8-30-9-5-16/h3,6,11-13,16H,4-5,7-10H2,1-2H3,(H,23,24,25)
InChIKeyZACDNYVNGNTVFZ-UHFFFAOYSA-N
XLogP3.33
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129188) is N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COCCn1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1.
What is the InChIKey of N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is ZACDNYVNGNTVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-14-11-18(32-26-14)24-21-23-17-3-6-28(15-12-22-27(13-15)7-10-29-2)19(17)20(25-21)31-16-4-8-30-9-5-16/h3,6,11-13,16H,4-5,7-10H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 455.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 135129188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).