6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine

C26H37N7S2 — CID 142603945

IUPAC6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine
SMILESCCc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SC)cc2)nc1C1CCN(CCN(C)C)CC1
InChIInChI=1S/C26H37N7S2/c1-6-22-24(19-11-13-33(14-12-19)16-15-32(3)4)28-26(35-21-9-7-20(34-5)8-10-21)29-25(22)27-23-17-18(2)30-31-23/h7-10,17,19H,6,11-16H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyFVAAJNJTKBHBMT-UHFFFAOYSA-N
MW511.77 g/mol
LogP5.43
Rot. Bonds10

About 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine

6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine (PubChem CID 142603945) has the molecular formula C26H37N7S2 and a molecular weight of 511.77 g/mol. Its IUPAC name is 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine
PubChem CID142603945
Molecular FormulaC26H37N7S2
Molecular Weight511.77 g/mol
Exact Mass511.26
IUPAC Name6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine
SMILESCCc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SC)cc2)nc1C1CCN(CCN(C)C)CC1
InChIInChI=1S/C26H37N7S2/c1-6-22-24(19-11-13-33(14-12-19)16-15-32(3)4)28-26(35-21-9-7-20(34-5)8-10-21)29-25(22)27-23-17-18(2)30-31-23/h7-10,17,19H,6,11-16H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyFVAAJNJTKBHBMT-UHFFFAOYSA-N
XLogP5.43
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 159969021
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
CID 122625467
1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
CID 122635341
2-(4-benzylsulfonylphenyl)sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-5-propoxypyrimidin-4-amine
CID 134363285
1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 161377369
4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 134363361
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 122635304
N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363508
2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363487
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363488
1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
CID 158223242
N-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625493

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine?
The IUPAC name of 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine (CID 142603945) is 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine is CCc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SC)cc2)nc1C1CCN(CCN(C)C)CC1.
What is the InChIKey of 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine?
The InChIKey is FVAAJNJTKBHBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7S2/c1-6-22-24(19-11-13-33(14-12-19)16-15-32(3)4)28-26(35-21-9-7-20(34-5)8-10-21)29-25(22)27-23-17-18(2)30-31-23/h7-10,17,19H,6,11-16H2,1-5H3,(H2,27,28,29,30,31).
What are the key properties of 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine?
6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine has a molecular weight of 511.77 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-ethyl-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfanylphenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 142603945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).