4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C30H35ClFN5O3S — CID 147532074

IUPAC4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]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)C2(C)CC2)c1
InChIInChI=1S/C30H35ClFN5O3S/c1-19-17-33-29(35-23-5-6-24(26(32)16-23)28(38)34-22-8-12-37(3)13-9-22)36-27(19)15-20-4-7-25(31)21(14-20)18-41(39,40)30(2)10-11-30/h4-7,14,16-17,22H,8-13,15,18H2,1-3H3,(H,34,38)(H,33,35,36)
InChIKeyFNFRSUDRAXOOEW-UHFFFAOYSA-N
MW600.16 g/mol
LogP5.20
Rot. Bonds9

About 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 147532074) has the molecular formula C30H35ClFN5O3S and a molecular weight of 600.16 g/mol. Its IUPAC name is 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID147532074
Molecular FormulaC30H35ClFN5O3S
Molecular Weight600.16 g/mol
Exact Mass599.21
IUPAC Name4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]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)C2(C)CC2)c1
InChIInChI=1S/C30H35ClFN5O3S/c1-19-17-33-29(35-23-5-6-24(26(32)16-23)28(38)34-22-8-12-37(3)13-9-22)36-27(19)15-20-4-7-25(31)21(14-20)18-41(39,40)30(2)10-11-30/h4-7,14,16-17,22H,8-13,15,18H2,1-3H3,(H,34,38)(H,33,35,36)
InChIKeyFNFRSUDRAXOOEW-UHFFFAOYSA-N
XLogP5.20
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.16
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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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
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 58072583
US11643396, Example MA4-146-1
CID 130311574
US11643396, Example MA5-018
CID 130311609
US11643396, Example MA4-144-1
CID 130311636
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 54583006
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 54584952
N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
CID 139503411
3-(trans-2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino)-cyclopropyl)-N-(4-(pyrimidin-2-yl)phenyl)benzamide dihydrochloride
CID 118304197
US11643396, Example SG3-112
CID 130311620
4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide
CID 139510051

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 147532074) is 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]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)C2(C)CC2)c1.
What is the InChIKey of 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is FNFRSUDRAXOOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O3S/c1-19-17-33-29(35-23-5-6-24(26(32)16-23)28(38)34-22-8-12-37(3)13-9-22)36-27(19)15-20-4-7-25(31)21(14-20)18-41(39,40)30(2)10-11-30/h4-7,14,16-17,22H,8-13,15,18H2,1-3H3,(H,34,38)(H,33,35,36).
What are the key properties of 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 600.16 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 147532074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).