tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate

C28H44FN9O2 — CID 167458020

IUPACtert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
SMILESCCc1nn(CCCCCNC(=O)OC(C)(C)C)cc1Nc1nc(N2CC[C@H](F)C2)nc2c1ncn2C(C)(C)C
InChIInChI=1S/C28H44FN9O2/c1-8-20-21(17-37(35-20)14-11-9-10-13-30-26(39)40-28(5,6)7)32-23-22-24(38(18-31-22)27(2,3)4)34-25(33-23)36-15-12-19(29)16-36/h17-19H,8-16H2,1-7H3,(H,30,39)(H,32,33,34)/t19-/m0/s1
InChIKeyGPGDCTCEABVTSC-IBGZPJMESA-N
MW557.72 g/mol
LogP5.33
Rot. Bonds10

About tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate

tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate (PubChem CID 167458020) has the molecular formula C28H44FN9O2 and a molecular weight of 557.72 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
PubChem CID167458020
Molecular FormulaC28H44FN9O2
Molecular Weight557.72 g/mol
Exact Mass557.36
IUPAC Nametert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
SMILESCCc1nn(CCCCCNC(=O)OC(C)(C)C)cc1Nc1nc(N2CC[C@H](F)C2)nc2c1ncn2C(C)(C)C
InChIInChI=1S/C28H44FN9O2/c1-8-20-21(17-37(35-20)14-11-9-10-13-30-26(39)40-28(5,6)7)32-23-22-24(38(18-31-22)27(2,3)4)34-25(33-23)36-15-12-19(29)16-36/h17-19H,8-16H2,1-7H3,(H,30,39)(H,32,33,34)/t19-/m0/s1
InChIKeyGPGDCTCEABVTSC-IBGZPJMESA-N
XLogP5.33
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
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
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
CID 123387648
2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol
CID 175886516
[(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
9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine
CID 145187293
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-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 175182013
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
tert-butyl N-[(3S)-1-[6-[(1-benzylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
CID 121396086
tert-butyl N-[4-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170777927
1-[2-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
CID 118073604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate is CCc1nn(CCCCCNC(=O)OC(C)(C)C)cc1Nc1nc(N2CC[C@H](F)C2)nc2c1ncn2C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate?
The InChIKey is GPGDCTCEABVTSC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H44FN9O2/c1-8-20-21(17-37(35-20)14-11-9-10-13-30-26(39)40-28(5,6)7)32-23-22-24(38(18-31-22)27(2,3)4)34-25(33-23)36-15-12-19(29)16-36/h17-19H,8-16H2,1-7H3,(H,30,39)(H,32,33,34)/t19-/m0/s1.
What are the key properties of tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate?
tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate has a molecular weight of 557.72 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate is sourced from PubChem (CID 167458020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).