N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C21H23N7S — CID 163962167

IUPACN-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1nnc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C)c[nH]c3n2)s1
InChIInChI=1S/C21H23N7S/c1-12-10-23-21(24-14-6-4-3-5-7-14)26-18(12)16-11-22-19-15(16)8-9-17(25-19)20-28-27-13(2)29-20/h8-11,14H,3-7H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyUWODIERDKYCHIO-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.90
Rot. Bonds4

About N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 163962167) has the molecular formula C21H23N7S and a molecular weight of 405.53 g/mol. Its IUPAC name is N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID163962167
Molecular FormulaC21H23N7S
Molecular Weight405.53 g/mol
Exact Mass405.17
IUPAC NameN-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1nnc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C)c[nH]c3n2)s1
InChIInChI=1S/C21H23N7S/c1-12-10-23-21(24-14-6-4-3-5-7-14)26-18(12)16-11-22-19-15(16)8-9-17(25-19)20-28-27-13(2)29-20/h8-11,14H,3-7H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyUWODIERDKYCHIO-UHFFFAOYSA-N
XLogP4.90
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 163962167) is N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cc1nnc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C)c[nH]c3n2)s1.
What is the InChIKey of N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is UWODIERDKYCHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7S/c1-12-10-23-21(24-14-6-4-3-5-7-14)26-18(12)16-11-22-19-15(16)8-9-17(25-19)20-28-27-13(2)29-20/h8-11,14H,3-7H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 405.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 163962167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).