piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone

C25H29N5O3S — CID 118697510

IUPACpiperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2cccc(C(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C25H29N5O3S/c1-18(2)34(32,33)22-12-5-4-11-21(22)28-23-13-14-26-25(29-23)27-20-10-8-9-19(17-20)24(31)30-15-6-3-7-16-30/h4-5,8-14,17-18H,3,6-7,15-16H2,1-2H3,(H2,26,27,28,29)
InChIKeyYBYVIPVEWUEQCN-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.77
Rot. Bonds7

About piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone

piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 118697510) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID118697510
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Namepiperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2cccc(C(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C25H29N5O3S/c1-18(2)34(32,33)22-12-5-4-11-21(22)28-23-13-14-26-25(29-23)27-20-10-8-9-19(17-20)24(31)30-15-6-3-7-16-30/h4-5,8-14,17-18H,3,6-7,15-16H2,1-2H3,(H2,26,27,28,29)
InChIKeyYBYVIPVEWUEQCN-UHFFFAOYSA-N
XLogP4.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166035746
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
1-[3-[[4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905634
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20934164
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 170970809
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 33155139
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone (CID 118697510) is piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone is CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2cccc(C(=O)N3CCCCC3)c2)n1.
What is the InChIKey of piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is YBYVIPVEWUEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18(2)34(32,33)22-12-5-4-11-21(22)28-23-13-14-26-25(29-23)27-20-10-8-9-19(17-20)24(31)30-15-6-3-7-16-30/h4-5,8-14,17-18H,3,6-7,15-16H2,1-2H3,(H2,26,27,28,29).
What are the key properties of piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 479.61 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[3-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 118697510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).