4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C30H37ClFN5O3S — CID 148871671

IUPAC4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C30H37ClFN5O3S/c1-19-17-33-29(35-23-7-8-24(26(32)16-23)28(38)34-22-10-12-37(5)13-11-22)36-27(19)15-20-6-9-25(31)21(14-20)18-41(39,40)30(2,3)4/h6-9,14,16-17,22H,10-13,15,18H2,1-5H3,(H,34,38)(H,33,35,36)
InChIKeyPBHLRXHDNMRADZ-UHFFFAOYSA-N
MW602.18 g/mol
LogP5.45
Rot. Bonds8

About 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 148871671) has the molecular formula C30H37ClFN5O3S and a molecular weight of 602.18 g/mol. Its IUPAC name is 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID148871671
Molecular FormulaC30H37ClFN5O3S
Molecular Weight602.18 g/mol
Exact Mass601.23
IUPAC Name4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C30H37ClFN5O3S/c1-19-17-33-29(35-23-7-8-24(26(32)16-23)28(38)34-22-10-12-37(5)13-11-22)36-27(19)15-20-6-9-25(31)21(14-20)18-41(39,40)30(2,3)4/h6-9,14,16-17,22H,10-13,15,18H2,1-5H3,(H,34,38)(H,33,35,36)
InChIKeyPBHLRXHDNMRADZ-UHFFFAOYSA-N
XLogP5.45
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide
CID 118889467
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
6-(2-Chloro-4-fluorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382597
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 58072601
4-[(N-Cyclohexyl-4-pyrimidin-2-yl-piperazine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
CID 11410616
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 58072583
4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide
CID 118392363
US11643396, Example MA4-146-1
CID 130311574
US11643396, Example MA5-018
CID 130311609
US11643396, Example MA4-144-1
CID 130311636
4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080995
6-[2-[4-Fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081000

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 148871671) is 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PBHLRXHDNMRADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O3S/c1-19-17-33-29(35-23-7-8-24(26(32)16-23)28(38)34-22-10-12-37(5)13-11-22)36-27(19)15-20-6-9-25(31)21(14-20)18-41(39,40)30(2,3)4/h6-9,14,16-17,22H,10-13,15,18H2,1-5H3,(H,34,38)(H,33,35,36).
What are the key properties of 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 602.18 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 148871671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).