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

C22H27N7OS — CID 158020181

IUPACN-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
InChIInChI=1S/C22H27N7OS/c1-14-10-18(31-27-14)11-20-25-19-8-9-29(16-12-23-28(2)13-16)21(19)22(26-20)24-15-4-6-17(30-3)7-5-15/h8-10,12-13,15,17H,4-7,11H2,1-3H3,(H,24,25,26)
InChIKeyQGFUZZQPEKLJKI-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.88
Rot. Bonds6

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

N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 158020181) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID158020181
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC NameN-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
InChIInChI=1S/C22H27N7OS/c1-14-10-18(31-27-14)11-20-25-19-8-9-29(16-12-23-28(2)13-16)21(19)22(26-20)24-15-4-6-17(30-3)7-5-15/h8-10,12-13,15,17H,4-7,11H2,1-3H3,(H,24,25,26)
InChIKeyQGFUZZQPEKLJKI-UHFFFAOYSA-N
XLogP3.88
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 158020181) is N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is COC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is QGFUZZQPEKLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-14-10-18(31-27-14)11-20-25-19-8-9-29(16-12-23-28(2)13-16)21(19)22(26-20)24-15-4-6-17(30-3)7-5-15/h8-10,12-13,15,17H,4-7,11H2,1-3H3,(H,24,25,26).
What are the key properties of N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 437.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158020181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).