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

C21H25N7O2S — CID 135129167

IUPACN-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOC1CCC(Oc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
InChIInChI=1S/C21H25N7O2S/c1-13-10-18(31-26-13)24-21-23-17-8-9-28(14-11-22-27(2)12-14)19(17)20(25-21)30-16-6-4-15(29-3)5-7-16/h8-12,15-16H,4-7H2,1-3H3,(H,23,24,25)
InChIKeyPCWWNLRIXCJOKC-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.00
Rot. Bonds6

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

N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129167) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129167
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC NameN-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOC1CCC(Oc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
InChIInChI=1S/C21H25N7O2S/c1-13-10-18(31-26-13)24-21-23-17-8-9-28(14-11-22-27(2)12-14)19(17)20(25-21)30-16-6-4-15(29-3)5-7-16/h8-12,15-16H,4-7H2,1-3H3,(H,23,24,25)
InChIKeyPCWWNLRIXCJOKC-UHFFFAOYSA-N
XLogP4.00
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)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-[4-(4-methoxycyclohexyl)oxy-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-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129167) is N-[4-(4-methoxycyclohexyl)oxy-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-(4-methoxycyclohexyl)oxy-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-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COC1CCC(Oc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.
What is the InChIKey of N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is PCWWNLRIXCJOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-13-10-18(31-26-13)24-21-23-17-8-9-28(14-11-22-27(2)12-14)19(17)20(25-21)30-16-6-4-15(29-3)5-7-16/h8-12,15-16H,4-7H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 439.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxycyclohexyl)oxy-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 135129167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).