N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C30H34FN7O3S — CID 153289172

IUPACN-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)C3CC3)c2F)nc1-c1c[nH]c2c(NC(=O)C(C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C30H34FN7O3S/c1-18-16-33-30(35-23-7-5-9-25(26(23)31)42(40,41)20-10-11-20)36-27(18)22-17-32-28-21(22)6-4-8-24(28)34-29(39)19(2)38-14-12-37(3)13-15-38/h4-9,16-17,19-20,32H,10-15H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyIKKOCBJSXASHMI-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.33
Rot. Bonds8

About N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 153289172) has the molecular formula C30H34FN7O3S and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID153289172
Molecular FormulaC30H34FN7O3S
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC NameN-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)C3CC3)c2F)nc1-c1c[nH]c2c(NC(=O)C(C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C30H34FN7O3S/c1-18-16-33-30(35-23-7-5-9-25(26(23)31)42(40,41)20-10-11-20)36-27(18)22-17-32-28-21(22)6-4-8-24(28)34-29(39)19(2)38-14-12-37(3)13-15-38/h4-9,16-17,19-20,32H,10-15H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyIKKOCBJSXASHMI-UHFFFAOYSA-N
XLogP4.33
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 153289172) is N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is Cc1cnc(Nc2cccc(S(=O)(=O)C3CC3)c2F)nc1-c1c[nH]c2c(NC(=O)C(C)N3CCN(C)CC3)cccc12.
What is the InChIKey of N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is IKKOCBJSXASHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3S/c1-18-16-33-30(35-23-7-5-9-25(26(23)31)42(40,41)20-10-11-20)36-27(18)22-17-32-28-21(22)6-4-8-24(28)34-29(39)19(2)38-14-12-37(3)13-15-38/h4-9,16-17,19-20,32H,10-15H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 591.71 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 153289172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).