N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

C27H38N8O3S — CID 50943844

IUPACN-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCN(C)CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(NS(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C27H38N8O3S/c1-32(2)19-26(36)34-17-15-33(16-18-34)23-5-4-6-24-22(23)12-14-35(24)25-11-13-28-27(30-25)29-20-7-9-21(10-8-20)31-39(3,37)38/h4-6,11-14,20-21,31H,7-10,15-19H2,1-3H3,(H,28,29,30)
InChIKeyDINZXNBPNRMNLE-UHFFFAOYSA-N
MW554.72 g/mol
LogP1.90
Rot. Bonds8

About N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 50943844) has the molecular formula C27H38N8O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID50943844
Molecular FormulaC27H38N8O3S
Molecular Weight554.72 g/mol
Exact Mass554.28
IUPAC NameN-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCN(C)CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(NS(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C27H38N8O3S/c1-32(2)19-26(36)34-17-15-33(16-18-34)23-5-4-6-24-22(23)12-14-35(24)25-11-13-28-27(30-25)29-20-7-9-21(10-8-20)31-39(3,37)38/h4-6,11-14,20-21,31H,7-10,15-19H2,1-3H3,(H,28,29,30)
InChIKeyDINZXNBPNRMNLE-UHFFFAOYSA-N
XLogP1.90
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide with MolForge

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Related Compounds

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CID 44431997
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CID 11510156
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 50943844) is N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CN(C)CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(NS(C)(=O)=O)CC3)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is DINZXNBPNRMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O3S/c1-32(2)19-26(36)34-17-15-33(16-18-34)23-5-4-6-24-22(23)12-14-35(24)25-11-13-28-27(30-25)29-20-7-9-21(10-8-20)31-39(3,37)38/h4-6,11-14,20-21,31H,7-10,15-19H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 554.72 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 50943844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).