N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C27H37N5O4S — CID 59743445

IUPACN,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1CCC(Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C27H37N5O4S/c1-4-31(5-2)26(33)20-10-12-21(13-11-20)29-27-28-16-14-25(30-27)32-17-15-22-23(32)8-6-9-24(22)36-18-7-19-37(3,34)35/h6,8-9,14-17,20-21H,4-5,7,10-13,18-19H2,1-3H3,(H,28,29,30)
InChIKeyBXZQZGKOTDCAKN-UHFFFAOYSA-N
MW527.69 g/mol
LogP4.07
Rot. Bonds11

About N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 59743445) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID59743445
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC NameN,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1CCC(Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C27H37N5O4S/c1-4-31(5-2)26(33)20-10-12-21(13-11-20)29-27-28-16-14-25(30-27)32-17-15-22-23(32)8-6-9-24(22)36-18-7-19-37(3,34)35/h6,8-9,14-17,20-21H,4-5,7,10-13,18-19H2,1-3H3,(H,28,29,30)
InChIKeyBXZQZGKOTDCAKN-UHFFFAOYSA-N
XLogP4.07
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 59743445) is N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCN(CC)C(=O)C1CCC(Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1.
What is the InChIKey of N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is BXZQZGKOTDCAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-4-31(5-2)26(33)20-10-12-21(13-11-20)29-27-28-16-14-25(30-27)32-17-15-22-23(32)8-6-9-24(22)36-18-7-19-37(3,34)35/h6,8-9,14-17,20-21H,4-5,7,10-13,18-19H2,1-3H3,(H,28,29,30).
What are the key properties of N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 59743445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).