6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine

C26H35N7S — CID 145000594

IUPAC6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine
SMILESCSc1nc(NCC2CCN(Cc3ccncc3)CC2)cc(-c2n[nH]c3c2CCC(C)(C)C3)n1
InChIInChI=1S/C26H35N7S/c1-26(2)9-4-20-22(15-26)31-32-24(20)21-14-23(30-25(29-21)34-3)28-16-18-7-12-33(13-8-18)17-19-5-10-27-11-6-19/h5-6,10-11,14,18H,4,7-9,12-13,15-17H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyXRROPYFNMZHFNJ-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.82
Rot. Bonds7

About 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine

6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine (PubChem CID 145000594) has the molecular formula C26H35N7S and a molecular weight of 477.68 g/mol. Its IUPAC name is 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine
PubChem CID145000594
Molecular FormulaC26H35N7S
Molecular Weight477.68 g/mol
Exact Mass477.27
IUPAC Name6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine
SMILESCSc1nc(NCC2CCN(Cc3ccncc3)CC2)cc(-c2n[nH]c3c2CCC(C)(C)C3)n1
InChIInChI=1S/C26H35N7S/c1-26(2)9-4-20-22(15-26)31-32-24(20)21-14-23(30-25(29-21)34-3)28-16-18-7-12-33(13-8-18)17-19-5-10-27-11-6-19/h5-6,10-11,14,18H,4,7-9,12-13,15-17H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyXRROPYFNMZHFNJ-UHFFFAOYSA-N
XLogP4.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 145000249
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine
CID 145000230
N-[[2-(dimethylamino)phenyl]methyl]-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
CID 145000513
6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 80547154
N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 166257400
6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
CID 80546827
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
4-N-(cyclobutylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80782716
cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 144999671
N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide
CID 145000675
5-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
CID 136552683
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridin-2-amine
CID 133482531

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine (CID 145000594) is 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine is CSc1nc(NCC2CCN(Cc3ccncc3)CC2)cc(-c2n[nH]c3c2CCC(C)(C)C3)n1.
What is the InChIKey of 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine?
The InChIKey is XRROPYFNMZHFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7S/c1-26(2)9-4-20-22(15-26)31-32-24(20)21-14-23(30-25(29-21)34-3)28-16-18-7-12-33(13-8-18)17-19-5-10-27-11-6-19/h5-6,10-11,14,18H,4,7-9,12-13,15-17H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine?
6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine has a molecular weight of 477.68 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 145000594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).