tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C53H87FN14O9 — CID 167458030

IUPACtert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCCCNC(=O)CN4CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC4)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C53H87FN14O9/c1-15-40(69)57-38-30-66(29-37(38)54)49-59-46(45-47(60-49)68(36-56-45)50(2,3)4)58-39-31-67(61-48(39)74-14)20-18-16-17-19-55-41(70)32-62-21-23-63(33-42(71)75-51(5,6)7)25-27-65(35-44(73)77-53(11,12)13)28-26-64(24-22-62)34-43(72)76-52(8,9)10/h15,31,36-38H,1,16-30,32-35H2,2-14H3,(H,55,70)(H,57,69)(H,58,59,60)/t37-,38-/m1/s1
InChIKeyKIDPBNGNKGAPBH-XPSQVAKYSA-N
MW1083.37 g/mol
LogP3.89
Rot. Bonds20

About tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 167458030) has the molecular formula C53H87FN14O9 and a molecular weight of 1083.37 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID167458030
Molecular FormulaC53H87FN14O9
Molecular Weight1083.37 g/mol
Exact Mass1082.68
IUPAC Nametert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCCCNC(=O)CN4CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC4)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C53H87FN14O9/c1-15-40(69)57-38-30-66(29-37(38)54)49-59-46(45-47(60-49)68(36-56-45)50(2,3)4)58-39-31-67(61-48(39)74-14)20-18-16-17-19-55-41(70)32-62-21-23-63(33-42(71)75-51(5,6)7)25-27-65(35-44(73)77-53(11,12)13)28-26-64(24-22-62)34-43(72)76-52(8,9)10/h15,31,36-38H,1,16-30,32-35H2,2-14H3,(H,55,70)(H,57,69)(H,58,59,60)/t37-,38-/m1/s1
InChIKeyKIDPBNGNKGAPBH-XPSQVAKYSA-N
XLogP3.89
TPSA235.98 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

N-[(3R,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
tert-butyl N-[5-[4-[[2-[(3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]pentyl]carbamate
CID 167457901
N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073721
tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
CID 167458020
N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073742
N-[(3R,4R)-1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073694
N-[1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 123823380
5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide
CID 176613381
[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium
CID 167458042
tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
CID 175886838
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
CID 175886687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 167458030) is tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCCCNC(=O)CN4CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC4)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F.
What is the InChIKey of tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is KIDPBNGNKGAPBH-XPSQVAKYSA-N. The full InChI is InChI=1S/C53H87FN14O9/c1-15-40(69)57-38-30-66(29-37(38)54)49-59-46(45-47(60-49)68(36-56-45)50(2,3)4)58-39-31-67(61-48(39)74-14)20-18-16-17-19-55-41(70)32-62-21-23-63(33-42(71)75-51(5,6)7)25-27-65(35-44(73)77-53(11,12)13)28-26-64(24-22-62)34-43(72)76-52(8,9)10/h15,31,36-38H,1,16-30,32-35H2,2-14H3,(H,55,70)(H,57,69)(H,58,59,60)/t37-,38-/m1/s1.
What are the key properties of tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1083.37 g/mol, XLogP of 3.89, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 167458030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).