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

C20H23N7O2S — CID 135129165

IUPACN-[5-(1-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCCn1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C20H23N7O2S/c1-3-26-12-14(11-21-26)27-7-4-16-18(27)19(29-15-5-8-28-9-6-15)24-20(22-16)23-17-10-13(2)25-30-17/h4,7,10-12,15H,3,5-6,8-9H2,1-2H3,(H,22,23,24)
InChIKeyRRNFUMVKLUGOKM-UHFFFAOYSA-N
MW425.52 g/mol
LogP3.70
Rot. Bonds6

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

N-[5-(1-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129165) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is N-[5-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129165
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC NameN-[5-(1-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCCn1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C20H23N7O2S/c1-3-26-12-14(11-21-26)27-7-4-16-18(27)19(29-15-5-8-28-9-6-15)24-20(22-16)23-17-10-13(2)25-30-17/h4,7,10-12,15H,3,5-6,8-9H2,1-2H3,(H,22,23,24)
InChIKeyRRNFUMVKLUGOKM-UHFFFAOYSA-N
XLogP3.70
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129165) is N-[5-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is CCn1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1.
What is the InChIKey of N-[5-(1-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is RRNFUMVKLUGOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-3-26-12-14(11-21-26)27-7-4-16-18(27)19(29-15-5-8-28-9-6-15)24-20(22-16)23-17-10-13(2)25-30-17/h4,7,10-12,15H,3,5-6,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of N-[5-(1-ethylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[5-(1-ethylpyrazol-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 425.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-ethylpyrazol-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 135129165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).