N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide

C27H32ClN7O2S — CID 162732624

IUPACN-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)Oc1cc(Nc2ncc(Cl)c(Nc3cccc(NS(=O)C(C)(C)C)c3)n2)ccc1-c1cnn(C)c1
InChIInChI=1S/C27H32ClN7O2S/c1-17(2)37-24-13-20(10-11-22(24)18-14-30-35(6)16-18)32-26-29-15-23(28)25(33-26)31-19-8-7-9-21(12-19)34-38(36)27(3,4)5/h7-17,34H,1-6H3,(H2,29,31,32,33)
InChIKeyIFYQGXREBUUXED-UHFFFAOYSA-N
MW554.12 g/mol
LogP6.68
Rot. Bonds9

About N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide

N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide (PubChem CID 162732624) has the molecular formula C27H32ClN7O2S and a molecular weight of 554.12 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide
PubChem CID162732624
Molecular FormulaC27H32ClN7O2S
Molecular Weight554.12 g/mol
Exact Mass553.20
IUPAC NameN-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)Oc1cc(Nc2ncc(Cl)c(Nc3cccc(NS(=O)C(C)(C)C)c3)n2)ccc1-c1cnn(C)c1
InChIInChI=1S/C27H32ClN7O2S/c1-17(2)37-24-13-20(10-11-22(24)18-14-30-35(6)16-18)32-26-29-15-23(28)25(33-26)31-19-8-7-9-21(12-19)34-38(36)27(3,4)5/h7-17,34H,1-6H3,(H2,29,31,32,33)
InChIKeyIFYQGXREBUUXED-UHFFFAOYSA-N
XLogP6.68
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.12
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732649
5-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732542
5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
CID 146401636
N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162732636
2-N-[5-(2-aminoethyl)-2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449961
5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 162732548
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-methylpropane-2-sulfinamide
CID 126688732
5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240937
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyisoindol-1-ol
CID 91434764

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide (CID 162732624) is N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide is CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3cccc(NS(=O)C(C)(C)C)c3)n2)ccc1-c1cnn(C)c1.
What is the InChIKey of N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide?
The InChIKey is IFYQGXREBUUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2S/c1-17(2)37-24-13-20(10-11-22(24)18-14-30-35(6)16-18)32-26-29-15-23(28)25(33-26)31-19-8-7-9-21(12-19)34-38(36)27(3,4)5/h7-17,34H,1-6H3,(H2,29,31,32,33).
What are the key properties of N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide?
N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide has a molecular weight of 554.12 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162732624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).