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

C28H43FN10O6S — CID 167457901

IUPACtert-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
SMILESCOc1nn(CCCCCNC(=O)OC(C)(C)C)cc1Nc1nc(N2C[C@@H](F)[C@H](NC(=O)CCS(C)(=O)=O)C2)nc2c1ncn2C
InChIInChI=1S/C28H43FN10O6S/c1-28(2,3)45-27(41)30-11-8-7-9-12-39-16-20(25(36-39)44-5)33-23-22-24(37(4)17-31-22)35-26(34-23)38-14-18(29)19(15-38)32-21(40)10-13-46(6,42)43/h16-19H,7-15H2,1-6H3,(H,30,41)(H,32,40)(H,33,34,35)/t18-,19-/m1/s1
InChIKeyKDHVBMFGWGKYQH-RTBURBONSA-N
MW666.78 g/mol
LogP2.08
Rot. Bonds14

About 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

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 (PubChem CID 167457901) has the molecular formula C28H43FN10O6S and a molecular weight of 666.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167457901
Molecular FormulaC28H43FN10O6S
Molecular Weight666.78 g/mol
Exact Mass666.31
IUPAC Nametert-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
SMILESCOc1nn(CCCCCNC(=O)OC(C)(C)C)cc1Nc1nc(N2C[C@@H](F)[C@H](NC(=O)CCS(C)(=O)=O)C2)nc2c1ncn2C
InChIInChI=1S/C28H43FN10O6S/c1-28(2,3)45-27(41)30-11-8-7-9-12-39-16-20(25(36-39)44-5)33-23-22-24(37(4)17-31-22)35-26(34-23)38-14-18(29)19(15-38)32-21(40)10-13-46(6,42)43/h16-19H,7-15H2,1-6H3,(H,30,41)(H,32,40)(H,33,34,35)/t18-,19-/m1/s1
InChIKeyKDHVBMFGWGKYQH-RTBURBONSA-N
XLogP2.08
TPSA187.49 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
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
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
CID 175886687
tert-butyl N-[3-[3-methoxy-4-[(6-methyl-2H-imidazo[4,5-c]pyrazol-3-yl)amino]pyrazol-1-yl]propyl]carbamate
CID 167458008
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
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
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
tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
CID 140886481
N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
CID 135128896
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nn(CCCCCNC(=O)OC(C)(C)C)cc1Nc1nc(N2C[C@@H](F)[C@H](NC(=O)CCS(C)(=O)=O)C2)nc2c1ncn2C.
What is the InChIKey of 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?
The InChIKey is KDHVBMFGWGKYQH-RTBURBONSA-N. The full InChI is InChI=1S/C28H43FN10O6S/c1-28(2,3)45-27(41)30-11-8-7-9-12-39-16-20(25(36-39)44-5)33-23-22-24(37(4)17-31-22)35-26(34-23)38-14-18(29)19(15-38)32-21(40)10-13-46(6,42)43/h16-19H,7-15H2,1-6H3,(H,30,41)(H,32,40)(H,33,34,35)/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.78 g/mol, XLogP of 2.08, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167457901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).