3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one

C26H28FN11OS — CID 146665259

IUPAC3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)NC(=S)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIInChI=1S/C26H28FN11OS/c1-15-10-20(31-21-11-16(2)34-35-21)32-24(30-15)36-8-6-26(7-9-36)23(39)38(25(40)33-26)17(3)18-4-5-22(28-12-18)37-14-19(27)13-29-37/h4-5,10-14,17H,6-9H2,1-3H3,(H,33,40)(H2,30,31,32,34,35)/t17-/m0/s1
InChIKeyMMVZAHQGAZQNLF-KRWDZBQOSA-N
MW561.65 g/mol
LogP3.10
Rot. Bonds6

About 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one

3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 146665259) has the molecular formula C26H28FN11OS and a molecular weight of 561.65 g/mol. Its IUPAC name is 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID146665259
Molecular FormulaC26H28FN11OS
Molecular Weight561.65 g/mol
Exact Mass561.22
IUPAC Name3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)NC(=S)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIInChI=1S/C26H28FN11OS/c1-15-10-20(31-21-11-16(2)34-35-21)32-24(30-15)36-8-6-26(7-9-36)23(39)38(25(40)33-26)17(3)18-4-5-22(28-12-18)37-14-19(27)13-29-37/h4-5,10-14,17H,6-9H2,1-3H3,(H,33,40)(H2,30,31,32,34,35)/t17-/m0/s1
InChIKeyMMVZAHQGAZQNLF-KRWDZBQOSA-N
XLogP3.10
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one (CID 146665259) is 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)NC(=S)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.
What is the InChIKey of 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is MMVZAHQGAZQNLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN11OS/c1-15-10-20(31-21-11-16(2)34-35-21)32-24(30-15)36-8-6-26(7-9-36)23(39)38(25(40)33-26)17(3)18-4-5-22(28-12-18)37-14-19(27)13-29-37/h4-5,10-14,17H,6-9H2,1-3H3,(H,33,40)(H2,30,31,32,34,35)/t17-/m0/s1.
What are the key properties of 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one?
3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 561.65 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-sulfanylidene-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 146665259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).