N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide

C26H35N7O3S — CID 50943587

IUPACN-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(N(C)S(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C26H35N7O3S/c1-19(34)31-15-17-32(18-16-31)23-5-4-6-24-22(23)12-14-33(24)25-11-13-27-26(29-25)28-20-7-9-21(10-8-20)30(2)37(3,35)36/h4-6,11-14,20-21H,7-10,15-18H2,1-3H3,(H,27,28,29)
InChIKeyWXVQYEDPGNFMIL-UHFFFAOYSA-N
MW525.68 g/mol
LogP2.70
Rot. Bonds6

About N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide

N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 50943587) has the molecular formula C26H35N7O3S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID50943587
Molecular FormulaC26H35N7O3S
Molecular Weight525.68 g/mol
Exact Mass525.25
IUPAC NameN-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(N(C)S(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C26H35N7O3S/c1-19(34)31-15-17-32(18-16-31)23-5-4-6-24-22(23)12-14-33(24)25-11-13-27-26(29-25)28-20-7-9-21(10-8-20)30(2)37(3,35)36/h4-6,11-14,20-21H,7-10,15-18H2,1-3H3,(H,27,28,29)
InChIKeyWXVQYEDPGNFMIL-UHFFFAOYSA-N
XLogP2.70
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide (CID 50943587) is N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide is CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(N(C)S(C)(=O)=O)CC3)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is WXVQYEDPGNFMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3S/c1-19(34)31-15-17-32(18-16-31)23-5-4-6-24-22(23)12-14-33(24)25-11-13-27-26(29-25)28-20-7-9-21(10-8-20)30(2)37(3,35)36/h4-6,11-14,20-21H,7-10,15-18H2,1-3H3,(H,27,28,29).
What are the key properties of N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 525.68 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 50943587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).