benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate

C26H26F3N5O2 — CID 70810054

IUPACbenzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate
SMILESNc1ncnc2c1C(c1ccc(NC(=O)OCc3ccccc3)c(C(F)(F)F)c1)CN2C1CCCC1
InChIInChI=1S/C26H26F3N5O2/c27-26(28,29)20-12-17(10-11-21(20)33-25(35)36-14-16-6-2-1-3-7-16)19-13-34(18-8-4-5-9-18)24-22(19)23(30)31-15-32-24/h1-3,6-7,10-12,15,18-19H,4-5,8-9,13-14H2,(H,33,35)(H2,30,31,32)
InChIKeyVYWKLSCTJNUATF-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.72
Rot. Bonds5

About benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate

benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 70810054) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate
PubChem CID70810054
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Namebenzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate
SMILESNc1ncnc2c1C(c1ccc(NC(=O)OCc3ccccc3)c(C(F)(F)F)c1)CN2C1CCCC1
InChIInChI=1S/C26H26F3N5O2/c27-26(28,29)20-12-17(10-11-21(20)33-25(35)36-14-16-6-2-1-3-7-16)19-13-34(18-8-4-5-9-18)24-22(19)23(30)31-15-32-24/h1-3,6-7,10-12,15,18-19H,4-5,8-9,13-14H2,(H,33,35)(H2,30,31,32)
InChIKeyVYWKLSCTJNUATF-UHFFFAOYSA-N
XLogP5.72
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate (CID 70810054) is benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate is Nc1ncnc2c1C(c1ccc(NC(=O)OCc3ccccc3)c(C(F)(F)F)c1)CN2C1CCCC1.
What is the InChIKey of benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VYWKLSCTJNUATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c27-26(28,29)20-12-17(10-11-21(20)33-25(35)36-14-16-6-2-1-3-7-16)19-13-34(18-8-4-5-9-18)24-22(19)23(30)31-15-32-24/h1-3,6-7,10-12,15,18-19H,4-5,8-9,13-14H2,(H,33,35)(H2,30,31,32).
What are the key properties of benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate?
benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 497.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-7-cyclopentyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 70810054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).