benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate

C24H24FN7O2 — CID 130402641

IUPACbenzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)OCc1ccccc1
InChIInChI=1S/C24H24FN7O2/c25-20-12-28-22(19-11-27-21-18(19)10-26-14-29-21)32-23(20)30-16-7-4-8-17(9-16)31-24(33)34-13-15-5-2-1-3-6-15/h1-3,5-6,10-12,14,16-17H,4,7-9,13H2,(H,31,33)(H,26,27,29)(H,28,30,32)/t16-,17+/m1/s1
InChIKeyDSJVNOCOIQFJHX-SJORKVTESA-N
MW461.50 g/mol
LogP4.20
Rot. Bonds6

About benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 130402641) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID130402641
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Namebenzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)OCc1ccccc1
InChIInChI=1S/C24H24FN7O2/c25-20-12-28-22(19-11-27-21-18(19)10-26-14-29-21)32-23(20)30-16-7-4-8-17(9-16)31-24(33)34-13-15-5-2-1-3-6-15/h1-3,5-6,10-12,14,16-17H,4,7-9,13H2,(H,31,33)(H,26,27,29)(H,28,30,32)/t16-,17+/m1/s1
InChIKeyDSJVNOCOIQFJHX-SJORKVTESA-N
XLogP4.20
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 130402641) is benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate is O=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is DSJVNOCOIQFJHX-SJORKVTESA-N. The full InChI is InChI=1S/C24H24FN7O2/c25-20-12-28-22(19-11-27-21-18(19)10-26-14-29-21)32-23(20)30-16-7-4-8-17(9-16)31-24(33)34-13-15-5-2-1-3-6-15/h1-3,5-6,10-12,14,16-17H,4,7-9,13H2,(H,31,33)(H,26,27,29)(H,28,30,32)/t16-,17+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 461.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 130402641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).