4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C28H33ClFN7O3S — CID 130311609

IUPAC4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C2(C)CC2)c1
InChIInChI=1S/C28H33ClFN7O3S/c1-17-16-31-27(34-19-4-6-21(23(30)14-19)26(38)33-18-8-12-37(3)13-9-18)35-25(17)32-20-5-7-22(29)24(15-20)36-41(39,40)28(2)10-11-28/h4-7,14-16,18,36H,8-13H2,1-3H3,(H,33,38)(H2,31,32,34,35)
InChIKeyYLBINWRDDSPNIU-UHFFFAOYSA-N
MW602.14 g/mol
LogP5.18
Rot. Bonds9

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

4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 130311609) has the molecular formula C28H33ClFN7O3S and a molecular weight of 602.14 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID130311609
Molecular FormulaC28H33ClFN7O3S
Molecular Weight602.14 g/mol
Exact Mass601.20
IUPAC Name4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C2(C)CC2)c1
InChIInChI=1S/C28H33ClFN7O3S/c1-17-16-31-27(34-19-4-6-21(23(30)14-19)26(38)33-18-8-12-37(3)13-9-18)35-25(17)32-20-5-7-22(29)24(15-20)36-41(39,40)28(2)10-11-28/h4-7,14-16,18,36H,8-13H2,1-3H3,(H,33,38)(H2,31,32,34,35)
InChIKeyYLBINWRDDSPNIU-UHFFFAOYSA-N
XLogP5.18
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.14
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 130311609) is 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-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)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C2(C)CC2)c1.
What is the InChIKey of 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YLBINWRDDSPNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O3S/c1-17-16-31-27(34-19-4-6-21(23(30)14-19)26(38)33-18-8-12-37(3)13-9-18)35-25(17)32-20-5-7-22(29)24(15-20)36-41(39,40)28(2)10-11-28/h4-7,14-16,18,36H,8-13H2,1-3H3,(H,33,38)(H2,31,32,34,35).
What are the key properties of 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 602.14 g/mol, XLogP of 5.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]anilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130311609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).