tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C30H42N8O5S — CID 50943843

IUPACtert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(NS(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C30H42N8O5S/c1-30(2,3)43-29(40)32-20-27(39)37-18-16-36(17-19-37)24-6-5-7-25-23(24)13-15-38(25)26-12-14-31-28(34-26)33-21-8-10-22(11-9-21)35-44(4,41)42/h5-7,12-15,21-22,35H,8-11,16-20H2,1-4H3,(H,32,40)(H,31,33,34)
InChIKeyDQYHKJAYIFIGKD-UHFFFAOYSA-N
MW626.78 g/mol
LogP2.87
Rot. Bonds8

About tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 50943843) has the molecular formula C30H42N8O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID50943843
Molecular FormulaC30H42N8O5S
Molecular Weight626.78 g/mol
Exact Mass626.30
IUPAC Nametert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(NS(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C30H42N8O5S/c1-30(2,3)43-29(40)32-20-27(39)37-18-16-36(17-19-37)24-6-5-7-25-23(24)13-15-38(25)26-12-14-31-28(34-26)33-21-8-10-22(11-9-21)35-44(4,41)42/h5-7,12-15,21-22,35H,8-11,16-20H2,1-4H3,(H,32,40)(H,31,33,34)
InChIKeyDQYHKJAYIFIGKD-UHFFFAOYSA-N
XLogP2.87
TPSA150.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 50943843) is tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(NS(C)(=O)=O)CC3)n2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is DQYHKJAYIFIGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O5S/c1-30(2,3)43-29(40)32-20-27(39)37-18-16-36(17-19-37)24-6-5-7-25-23(24)13-15-38(25)26-12-14-31-28(34-26)33-21-8-10-22(11-9-21)35-44(4,41)42/h5-7,12-15,21-22,35H,8-11,16-20H2,1-4H3,(H,32,40)(H,31,33,34).
What are the key properties of tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 626.78 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 50943843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).