6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C21H26FN7OS — CID 142603936

IUPAC6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(F)CC3)n2)cc1
InChIInChI=1S/C21H26FN7OS/c1-13-12-17(28-27-13)24-19-18(30-3)20(29-10-8-14(22)9-11-29)26-21(25-19)31-16-6-4-15(23-2)5-7-16/h4-7,12,14,23H,8-11H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyRHSWMKFSXRBXIC-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.39
Rot. Bonds7

About 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 142603936) has the molecular formula C21H26FN7OS and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID142603936
Molecular FormulaC21H26FN7OS
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(F)CC3)n2)cc1
InChIInChI=1S/C21H26FN7OS/c1-13-12-17(28-27-13)24-19-18(30-3)20(29-10-8-14(22)9-11-29)26-21(25-19)31-16-6-4-15(23-2)5-7-16/h4-7,12,14,23H,8-11H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyRHSWMKFSXRBXIC-UHFFFAOYSA-N
XLogP4.39
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142603968
acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene
CID 145169724
N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 155383128
N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625404
2-[1-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 134363206
N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363606
1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone
CID 159626260
2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 134363308
N-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
1-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]propan-2-one
CID 160644388
N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635366
N-[4-[5-methoxy-4-[8-[2-(4-methylpiperazin-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363164

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 142603936) is 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is CNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(F)CC3)n2)cc1.
What is the InChIKey of 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is RHSWMKFSXRBXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7OS/c1-13-12-17(28-27-13)24-19-18(30-3)20(29-10-8-14(22)9-11-29)26-21(25-19)31-16-6-4-15(23-2)5-7-16/h4-7,12,14,23H,8-11H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 443.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 142603936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).