[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol

C27H31N5O3S — CID 69443034

IUPAC[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol
SMILESNC1Cc2ccc(C=Cc3cnc(Nc4ccc(S(=O)(=O)N5CCC(CO)CC5)cc4)nc3)cc2C1
InChIInChI=1S/C27H31N5O3S/c28-24-14-22-4-3-19(13-23(22)15-24)1-2-21-16-29-27(30-17-21)31-25-5-7-26(8-6-25)36(34,35)32-11-9-20(18-33)10-12-32/h1-8,13,16-17,20,24,33H,9-12,14-15,18,28H2,(H,29,30,31)
InChIKeyHIHPKWZCGFMWAN-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.21
Rot. Bonds7

About [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol

[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol (PubChem CID 69443034) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol
PubChem CID69443034
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol
SMILESNC1Cc2ccc(C=Cc3cnc(Nc4ccc(S(=O)(=O)N5CCC(CO)CC5)cc4)nc3)cc2C1
InChIInChI=1S/C27H31N5O3S/c28-24-14-22-4-3-19(13-23(22)15-24)1-2-21-16-29-27(30-17-21)31-25-5-7-26(8-6-25)36(34,35)32-11-9-20(18-33)10-12-32/h1-8,13,16-17,20,24,33H,9-12,14-15,18,28H2,(H,29,30,31)
InChIKeyHIHPKWZCGFMWAN-UHFFFAOYSA-N
XLogP3.21
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]pyrimidin-5-yl]ethenyl]phenol
CID 16662722
4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16662444
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate
CID 58901891
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 173497923
5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 16662525
5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 89362252
tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 58901725
5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 89353362
3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16663033
5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine
CID 58901881

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol (CID 69443034) is [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol is NC1Cc2ccc(C=Cc3cnc(Nc4ccc(S(=O)(=O)N5CCC(CO)CC5)cc4)nc3)cc2C1.
What is the InChIKey of [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol?
The InChIKey is HIHPKWZCGFMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c28-24-14-22-4-3-19(13-23(22)15-24)1-2-21-16-29-27(30-17-21)31-25-5-7-26(8-6-25)36(34,35)32-11-9-20(18-33)10-12-32/h1-8,13,16-17,20,24,33H,9-12,14-15,18,28H2,(H,29,30,31).
What are the key properties of [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol?
[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol has a molecular weight of 505.64 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol is sourced from PubChem (CID 69443034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).