benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate

C36H40ClFN6O3 — CID 71137223

IUPACbenzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate
SMILESC[C@H](NCCCN)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C36H40ClFN6O3/c1-23(41-36(46)47-22-25-9-4-3-5-10-25)8-6-11-26-18-30(33(38)31(37)19-26)32-20-28-21-44(35(45)43-34(28)42-32)29-14-12-27(13-15-29)24(2)40-17-7-16-39/h3-5,9-10,12-15,18-21,23-24,40H,6-8,11,16-17,22,39H2,1-2H3,(H,41,46)(H,42,43,45)/t23-,24-/m0/s1
InChIKeyUPZFMZXVDNTDIG-ZEQRLZLVSA-N
MW659.21 g/mol
LogP6.81
Rot. Bonds14

About benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate

benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate (PubChem CID 71137223) has the molecular formula C36H40ClFN6O3 and a molecular weight of 659.21 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate
PubChem CID71137223
Molecular FormulaC36H40ClFN6O3
Molecular Weight659.21 g/mol
Exact Mass658.28
IUPAC Namebenzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate
SMILESC[C@H](NCCCN)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C36H40ClFN6O3/c1-23(41-36(46)47-22-25-9-4-3-5-10-25)8-6-11-26-18-30(33(38)31(37)19-26)32-20-28-21-44(35(45)43-34(28)42-32)29-14-12-27(13-15-29)24(2)40-17-7-16-39/h3-5,9-10,12-15,18-21,23-24,40H,6-8,11,16-17,22,39H2,1-2H3,(H,41,46)(H,42,43,45)/t23-,24-/m0/s1
InChIKeyUPZFMZXVDNTDIG-ZEQRLZLVSA-N
XLogP6.81
TPSA127.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate (CID 71137223) is benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate is C[C@H](NCCCN)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
The InChIKey is UPZFMZXVDNTDIG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H40ClFN6O3/c1-23(41-36(46)47-22-25-9-4-3-5-10-25)8-6-11-26-18-30(33(38)31(37)19-26)32-20-28-21-44(35(45)43-34(28)42-32)29-14-12-27(13-15-29)24(2)40-17-7-16-39/h3-5,9-10,12-15,18-21,23-24,40H,6-8,11,16-17,22,39H2,1-2H3,(H,41,46)(H,42,43,45)/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate has a molecular weight of 659.21 g/mol, XLogP of 6.81, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-[3-[3-[4-[(1S)-1-(3-aminopropylamino)ethyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 71137223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).