2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol

C29H42ClN7O3S — CID 126746936

IUPAC2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
SMILESCCOc1cc(C2CCN(C(C)(C)CO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)C(C)C)n1
InChIInChI=1S/C29H42ClN7O3S/c1-8-40-25-14-21(20-9-11-37(12-10-20)29(5,6)17-38)19(4)13-23(25)33-28-31-15-22(30)26(34-28)32-24-16-36(7)35-27(24)41(39)18(2)3/h13-16,18,20,38H,8-12,17H2,1-7H3,(H2,31,32,33,34)
InChIKeyLZWATYWPNOHUFI-UHFFFAOYSA-N
MW604.22 g/mol
LogP5.52
Rot. Bonds11

About 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol

2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol (PubChem CID 126746936) has the molecular formula C29H42ClN7O3S and a molecular weight of 604.22 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
PubChem CID126746936
Molecular FormulaC29H42ClN7O3S
Molecular Weight604.22 g/mol
Exact Mass603.28
IUPAC Name2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
SMILESCCOc1cc(C2CCN(C(C)(C)CO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)C(C)C)n1
InChIInChI=1S/C29H42ClN7O3S/c1-8-40-25-14-21(20-9-11-37(12-10-20)29(5,6)17-38)19(4)13-23(25)33-28-31-15-22(30)26(34-28)32-24-16-36(7)35-27(24)41(39)18(2)3/h13-16,18,20,38H,8-12,17H2,1-7H3,(H2,31,32,33,34)
InChIKeyLZWATYWPNOHUFI-UHFFFAOYSA-N
XLogP5.52
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol (CID 126746936) is 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol is CCOc1cc(C2CCN(C(C)(C)CO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)C(C)C)n1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
The InChIKey is LZWATYWPNOHUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN7O3S/c1-8-40-25-14-21(20-9-11-37(12-10-20)29(5,6)17-38)19(4)13-23(25)33-28-31-15-22(30)26(34-28)32-24-16-36(7)35-27(24)41(39)18(2)3/h13-16,18,20,38H,8-12,17H2,1-7H3,(H2,31,32,33,34).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol?
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 604.22 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 126746936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).