4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid

C30H33ClN6O5S — CID 118417762

IUPAC4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C30H33ClN6O5S/c31-25-18-32-28(33-21-7-6-12-30(40,17-21)20-35-13-15-36(16-14-35)29(38)39)34-27(25)24-19-37(26-11-5-4-10-23(24)26)43(41,42)22-8-2-1-3-9-22/h1-5,8-11,18-19,21,40H,6-7,12-17,20H2,(H,38,39)(H,32,33,34)/t21-,30?/m1/s1
InChIKeyPKWONEWVDSSITM-BPADPFCFSA-N
MW625.15 g/mol
LogP4.37
Rot. Bonds7

About 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid

4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid (PubChem CID 118417762) has the molecular formula C30H33ClN6O5S and a molecular weight of 625.15 g/mol. Its IUPAC name is 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid
PubChem CID118417762
Molecular FormulaC30H33ClN6O5S
Molecular Weight625.15 g/mol
Exact Mass624.19
IUPAC Name4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C30H33ClN6O5S/c31-25-18-32-28(33-21-7-6-12-30(40,17-21)20-35-13-15-36(16-14-35)29(38)39)34-27(25)24-19-37(26-11-5-4-10-23(24)26)43(41,42)22-8-2-1-3-9-22/h1-5,8-11,18-19,21,40H,6-7,12-17,20H2,(H,38,39)(H,32,33,34)/t21-,30?/m1/s1
InChIKeyPKWONEWVDSSITM-BPADPFCFSA-N
XLogP4.37
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.15
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid (CID 118417762) is 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.
What is the InChIKey of 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is PKWONEWVDSSITM-BPADPFCFSA-N. The full InChI is InChI=1S/C30H33ClN6O5S/c31-25-18-32-28(33-21-7-6-12-30(40,17-21)20-35-13-15-36(16-14-35)29(38)39)34-27(25)24-19-37(26-11-5-4-10-23(24)26)43(41,42)22-8-2-1-3-9-22/h1-5,8-11,18-19,21,40H,6-7,12-17,20H2,(H,38,39)(H,32,33,34)/t21-,30?/m1/s1.
What are the key properties of 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid?
4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 625.15 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118417762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).