(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C28H31F2N7O3S — CID 135240383

IUPAC(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C28H31F2N7O3S/c1-4-22(37-13-11-36(2)12-14-37)27(38)33-21-9-5-7-17-18(15-31-26(17)21)25-19(29)16-32-28(35-25)34-20-8-6-10-23(24(20)30)41(3,39)40/h5-10,15-16,22,31H,4,11-14H2,1-3H3,(H,33,38)(H,32,34,35)/t22-/m1/s1
InChIKeyCJUARKYQFZUURR-JOCHJYFZSA-N
MW583.67 g/mol
LogP4.01
Rot. Bonds8

About (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 135240383) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID135240383
Molecular FormulaC28H31F2N7O3S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Name(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C28H31F2N7O3S/c1-4-22(37-13-11-36(2)12-14-37)27(38)33-21-9-5-7-17-18(15-31-26(17)21)25-19(29)16-32-28(35-25)34-20-8-6-10-23(24(20)30)41(3,39)40/h5-10,15-16,22,31H,4,11-14H2,1-3H3,(H,33,38)(H,32,34,35)/t22-/m1/s1
InChIKeyCJUARKYQFZUURR-JOCHJYFZSA-N
XLogP4.01
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 135240383) is (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is CJUARKYQFZUURR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c1-4-22(37-13-11-36(2)12-14-37)27(38)33-21-9-5-7-17-18(15-31-26(17)21)25-19(29)16-32-28(35-25)34-20-8-6-10-23(24(20)30)41(3,39)40/h5-10,15-16,22,31H,4,11-14H2,1-3H3,(H,33,38)(H,32,34,35)/t22-/m1/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 583.67 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 135240383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).