tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate

C41H41N9O6S — CID 134451984

IUPACtert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(NC(=O)OC(C)(C)C)n3)c2)cc1
InChIInChI=1S/C41H41N9O6S/c1-41(2,3)56-40(53)48-39-46-34(29-23-28-20-22-50(37(28)42-26-29)57(54,55)33-13-7-6-8-14-33)25-35(47-39)43-31-11-9-12-32(24-31)45-38(52)27-16-18-30(19-17-27)44-36(51)15-10-21-49(4)5/h6-20,22-26H,21H2,1-5H3,(H,44,51)(H,45,52)(H2,43,46,47,48,53)/b15-10+
InChIKeyMFDHBAGPPVZORQ-XNTDXEJSSA-N
MW787.90 g/mol
LogP7.13
Rot. Bonds12

About tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate

tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate (PubChem CID 134451984) has the molecular formula C41H41N9O6S and a molecular weight of 787.90 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate
PubChem CID134451984
Molecular FormulaC41H41N9O6S
Molecular Weight787.90 g/mol
Exact Mass787.29
IUPAC Nametert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(NC(=O)OC(C)(C)C)n3)c2)cc1
InChIInChI=1S/C41H41N9O6S/c1-41(2,3)56-40(53)48-39-46-34(29-23-28-20-22-50(37(28)42-26-29)57(54,55)33-13-7-6-8-14-33)25-35(47-39)43-31-11-9-12-32(24-31)45-38(52)27-16-18-30(19-17-27)44-36(51)15-10-21-49(4)5/h6-20,22-26H,21H2,1-5H3,(H,44,51)(H,45,52)(H2,43,46,47,48,53)/b15-10+
InChIKeyMFDHBAGPPVZORQ-XNTDXEJSSA-N
XLogP7.13
TPSA189.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.90
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate (CID 134451984) is tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)nc(NC(=O)OC(C)(C)C)n3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate?
The InChIKey is MFDHBAGPPVZORQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C41H41N9O6S/c1-41(2,3)56-40(53)48-39-46-34(29-23-28-20-22-50(37(28)42-26-29)57(54,55)33-13-7-6-8-14-33)25-35(47-39)43-31-11-9-12-32(24-31)45-38(52)27-16-18-30(19-17-27)44-36(51)15-10-21-49(4)5/h6-20,22-26H,21H2,1-5H3,(H,44,51)(H,45,52)(H2,43,46,47,48,53)/b15-10+.
What are the key properties of tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate?
tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate has a molecular weight of 787.90 g/mol, XLogP of 7.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 134451984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).