tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate

C48H63FN10O7S — CID 177358905

IUPACtert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)[C@H](CCCNC(N)=O)CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC4)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C48H63FN10O7S/c1-9-38(61)53-32-18-15-30(16-19-32)43(62)55-34-14-10-13-33(26-34)54-42-39(49)44(57-41-36(28(2)3)27-52-59(41)42)67-35-21-24-58(25-22-35)45(63)31(12-11-23-51-46(50)64)17-20-37(60)40(29(4)5)56-47(65)66-48(6,7)8/h9-10,13-16,18-19,26-29,31,35,40,54H,1,11-12,17,20-25H2,2-8H3,(H,53,61)(H,55,62)(H,56,65)(H3,50,51,64)/t31-,40+/m1/s1
InChIKeyUABLQYJKNBXFDD-UHXGMAGISA-N
MW943.16 g/mol
LogP8.16
Rot. Bonds20

About tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate

tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate (PubChem CID 177358905) has the molecular formula C48H63FN10O7S and a molecular weight of 943.16 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate
PubChem CID177358905
Molecular FormulaC48H63FN10O7S
Molecular Weight943.16 g/mol
Exact Mass942.46
IUPAC Nametert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)[C@H](CCCNC(N)=O)CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC4)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C48H63FN10O7S/c1-9-38(61)53-32-18-15-30(16-19-32)43(62)55-34-14-10-13-33(26-34)54-42-39(49)44(57-41-36(28(2)3)27-52-59(41)42)67-35-21-24-58(25-22-35)45(63)31(12-11-23-51-46(50)64)17-20-37(60)40(29(4)5)56-47(65)66-48(6,7)8/h9-10,13-16,18-19,26-29,31,35,40,54H,1,11-12,17,20-25H2,2-8H3,(H,53,61)(H,55,62)(H,56,65)(H3,50,51,64)/t31-,40+/m1/s1
InChIKeyUABLQYJKNBXFDD-UHXGMAGISA-N
XLogP8.16
TPSA231.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 58.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate with MolForge

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Related Compounds

(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
CID 177358833
cesium;carbanide;[4-[[2-[[2-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate;propylurea
CID 177358814
[4-[[3-[[2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]phenyl]methyl 4-[7-[3-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]anilino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
CID 177358865
4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide
CID 177358707
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 146180336
4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 134301265
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 145163977
4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 161376803
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 170358204
tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[[3-[4-(prop-2-enoylamino)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170358179
N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 122596916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate (CID 177358905) is tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)[C@H](CCCNC(N)=O)CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC4)nc4c(C(C)C)cnn34)c2)cc1.
What is the InChIKey of tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate?
The InChIKey is UABLQYJKNBXFDD-UHXGMAGISA-N. The full InChI is InChI=1S/C48H63FN10O7S/c1-9-38(61)53-32-18-15-30(16-19-32)43(62)55-34-14-10-13-33(26-34)54-42-39(49)44(57-41-36(28(2)3)27-52-59(41)42)67-35-21-24-58(25-22-35)45(63)31(12-11-23-51-46(50)64)17-20-37(60)40(29(4)5)56-47(65)66-48(6,7)8/h9-10,13-16,18-19,26-29,31,35,40,54H,1,11-12,17,20-25H2,2-8H3,(H,53,61)(H,55,62)(H,56,65)(H3,50,51,64)/t31-,40+/m1/s1.
What are the key properties of tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate?
tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate has a molecular weight of 943.16 g/mol, XLogP of 8.16, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate is sourced from PubChem (CID 177358905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).