benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate

C29H40N6O4S — CID 58293102

IUPACbenzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate
SMILESCCC1(NC(=O)OCc2ccccc2)CCCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1
InChIInChI=1S/C29H40N6O4S/c1-3-29(33-28(36)39-18-22-8-5-4-6-9-22)15-7-17-35(20-29)40(37,38)19-23-10-12-24(13-11-23)34(2)27-25-14-16-30-26(25)31-21-32-27/h4-6,8-9,14,16,21,23-24H,3,7,10-13,15,17-20H2,1-2H3,(H,33,36)(H,30,31,32)
InChIKeyPYVXUPZAXBIUIP-UHFFFAOYSA-N
MW568.74 g/mol
LogP4.45
Rot. Bonds9

About benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate

benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate (PubChem CID 58293102) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate
PubChem CID58293102
Molecular FormulaC29H40N6O4S
Molecular Weight568.74 g/mol
Exact Mass568.28
IUPAC Namebenzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate
SMILESCCC1(NC(=O)OCc2ccccc2)CCCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1
InChIInChI=1S/C29H40N6O4S/c1-3-29(33-28(36)39-18-22-8-5-4-6-9-22)15-7-17-35(20-29)40(37,38)19-23-10-12-24(13-11-23)34(2)27-25-14-16-30-26(25)31-21-32-27/h4-6,8-9,14,16,21,23-24H,3,7,10-13,15,17-20H2,1-2H3,(H,33,36)(H,30,31,32)
InChIKeyPYVXUPZAXBIUIP-UHFFFAOYSA-N
XLogP4.45
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate (CID 58293102) is benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate is CCC1(NC(=O)OCc2ccccc2)CCCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1.
What is the InChIKey of benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate?
The InChIKey is PYVXUPZAXBIUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-3-29(33-28(36)39-18-22-8-5-4-6-9-22)15-7-17-35(20-29)40(37,38)19-23-10-12-24(13-11-23)34(2)27-25-14-16-30-26(25)31-21-32-27/h4-6,8-9,14,16,21,23-24H,3,7,10-13,15,17-20H2,1-2H3,(H,33,36)(H,30,31,32).
What are the key properties of benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate?
benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate has a molecular weight of 568.74 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58293102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).