2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid

C33H43N11O5 — CID 118519910

IUPAC2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(C(=O)Nc4nc5ccccc5o4)c4c(N)ncnc43)C2)CC1)C(=O)O
InChIInChI=1S/C33H43N11O5/c1-33(2,3)43(32(47)48)19-18-41-16-14-40(15-17-41)12-7-11-25(45)42-13-6-8-22(20-42)44-29-26(28(34)35-21-36-29)27(39-44)30(46)38-31-37-23-9-4-5-10-24(23)49-31/h4-5,7,9-11,21-22H,6,8,12-20H2,1-3H3,(H,47,48)(H2,34,35,36)(H,37,38,46)/b11-7+/t22-/m1/s1
InChIKeyGUGBQGNYJNKNFU-ICKBMGCOSA-N
MW673.78 g/mol
LogP2.92
Rot. Bonds9

About 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid

2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid (PubChem CID 118519910) has the molecular formula C33H43N11O5 and a molecular weight of 673.78 g/mol. Its IUPAC name is 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
PubChem CID118519910
Molecular FormulaC33H43N11O5
Molecular Weight673.78 g/mol
Exact Mass673.34
IUPAC Name2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(C(=O)Nc4nc5ccccc5o4)c4c(N)ncnc43)C2)CC1)C(=O)O
InChIInChI=1S/C33H43N11O5/c1-33(2,3)43(32(47)48)19-18-41-16-14-40(15-17-41)12-7-11-25(45)42-13-6-8-22(20-42)44-29-26(28(34)35-21-36-29)27(39-44)30(46)38-31-37-23-9-4-5-10-24(23)49-31/h4-5,7,9-11,21-22H,6,8,12-20H2,1-3H3,(H,47,48)(H2,34,35,36)(H,37,38,46)/b11-7+/t22-/m1/s1
InChIKeyGUGBQGNYJNKNFU-ICKBMGCOSA-N
XLogP2.92
TPSA192.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid with MolForge

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Related Compounds

bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519784
4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154300800
4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519838
tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118519799
4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154358263
4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 121293516
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519685
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 166148352
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 121293515

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid (CID 118519910) is 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(C(=O)Nc4nc5ccccc5o4)c4c(N)ncnc43)C2)CC1)C(=O)O.
What is the InChIKey of 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is GUGBQGNYJNKNFU-ICKBMGCOSA-N. The full InChI is InChI=1S/C33H43N11O5/c1-33(2,3)43(32(47)48)19-18-41-16-14-40(15-17-41)12-7-11-25(45)42-13-6-8-22(20-42)44-29-26(28(34)35-21-36-29)27(39-44)30(46)38-31-37-23-9-4-5-10-24(23)49-31/h4-5,7,9-11,21-22H,6,8,12-20H2,1-3H3,(H,47,48)(H2,34,35,36)(H,37,38,46)/b11-7+/t22-/m1/s1.
What are the key properties of 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid?
2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 673.78 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 118519910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).