N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

C21H24N6OS — CID 154827150

IUPACN-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCCCC3)c3c(ccn3-c3ccn(C)c3)n2)sn1
InChIInChI=1S/C21H24N6OS/c1-14-12-18(29-25-14)23-21-22-17-9-11-27(15-8-10-26(2)13-15)19(17)20(24-21)28-16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyXNCYWZNEHYWYOE-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.98
Rot. Bonds5

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

N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 154827150) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID154827150
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC NameN-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCCCC3)c3c(ccn3-c3ccn(C)c3)n2)sn1
InChIInChI=1S/C21H24N6OS/c1-14-12-18(29-25-14)23-21-22-17-9-11-27(15-8-10-26(2)13-15)19(17)20(24-21)28-16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyXNCYWZNEHYWYOE-UHFFFAOYSA-N
XLogP4.98
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 154827150) is N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCCCC3)c3c(ccn3-c3ccn(C)c3)n2)sn1.
What is the InChIKey of N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is XNCYWZNEHYWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-14-12-18(29-25-14)23-21-22-17-9-11-27(15-8-10-26(2)13-15)19(17)20(24-21)28-16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 408.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclohexyloxy-5-(1-methylpyrrol-3-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 154827150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).