(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide

C27H30FN7O3S — CID 135240330

IUPAC(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCNCC3)cccc12
InChIInChI=1S/C27H30FN7O3S/c1-16-14-31-27(33-20-7-5-9-22(23(20)28)39(3,37)38)34-24(16)19-15-30-25-18(19)6-4-8-21(25)32-26(36)17(2)35-12-10-29-11-13-35/h4-9,14-15,17,29-30H,10-13H2,1-3H3,(H,32,36)(H,31,33,34)/t17-/m1/s1
InChIKeyCYWQBRIEXAJYFJ-QGZVFWFLSA-N
MW551.65 g/mol
LogP3.45
Rot. Bonds7

About (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide

(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide (PubChem CID 135240330) has the molecular formula C27H30FN7O3S and a molecular weight of 551.65 g/mol. Its IUPAC name is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide
PubChem CID135240330
Molecular FormulaC27H30FN7O3S
Molecular Weight551.65 g/mol
Exact Mass551.21
IUPAC Name(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCNCC3)cccc12
InChIInChI=1S/C27H30FN7O3S/c1-16-14-31-27(33-20-7-5-9-22(23(20)28)39(3,37)38)34-24(16)19-15-30-25-18(19)6-4-8-21(25)32-26(36)17(2)35-12-10-29-11-13-35/h4-9,14-15,17,29-30H,10-13H2,1-3H3,(H,32,36)(H,31,33,34)/t17-/m1/s1
InChIKeyCYWQBRIEXAJYFJ-QGZVFWFLSA-N
XLogP3.45
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide?
The IUPAC name of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide (CID 135240330) is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide.
What is the SMILES notation for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide?
The canonical SMILES for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCNCC3)cccc12.
What is the InChIKey of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide?
The InChIKey is CYWQBRIEXAJYFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30FN7O3S/c1-16-14-31-27(33-20-7-5-9-22(23(20)28)39(3,37)38)34-24(16)19-15-30-25-18(19)6-4-8-21(25)32-26(36)17(2)35-12-10-29-11-13-35/h4-9,14-15,17,29-30H,10-13H2,1-3H3,(H,32,36)(H,31,33,34)/t17-/m1/s1.
What are the key properties of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide?
(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide has a molecular weight of 551.65 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-piperazin-1-ylpropanamide is sourced from PubChem (CID 135240330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).