N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide

C31H36ClN7O2 — CID 121290981

IUPACN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide
SMILESCN(C)CCCC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C31H36ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,9-10,12-15,18-19,22-23,33H,5-8,11,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/t22-,23+/m0/s1
InChIKeyQKWOUUDXVANVFN-XZOQPEGZSA-N
MW574.13 g/mol
LogP5.71
Rot. Bonds10

About N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide

N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide (PubChem CID 121290981) has the molecular formula C31H36ClN7O2 and a molecular weight of 574.13 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide
PubChem CID121290981
Molecular FormulaC31H36ClN7O2
Molecular Weight574.13 g/mol
Exact Mass573.26
IUPAC NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide
SMILESCN(C)CCCC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C31H36ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,9-10,12-15,18-19,22-23,33H,5-8,11,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/t22-,23+/m0/s1
InChIKeyQKWOUUDXVANVFN-XZOQPEGZSA-N
XLogP5.71
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide?
The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide (CID 121290981) is N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide is CN(C)CCCC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide?
The InChIKey is QKWOUUDXVANVFN-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H36ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,9-10,12-15,18-19,22-23,33H,5-8,11,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/t22-,23+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide?
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide has a molecular weight of 574.13 g/mol, XLogP of 5.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[4-(dimethylamino)butanoylamino]benzamide is sourced from PubChem (CID 121290981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).