methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate

C15H12F2N4O3 — CID 66901698

IUPACmethyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncncc23)c1F
InChIInChI=1S/C15H12F2N4O3/c1-24-15(23)21-10-3-2-9(16)11(12(10)17)13(22)7-5-19-14-8(7)4-18-6-20-14/h2-6,13,22H,1H3,(H,21,23)(H,18,19,20)
InChIKeyRVWAUPMARRBLSX-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.50
Rot. Bonds3

About methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate

methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate (PubChem CID 66901698) has the molecular formula C15H12F2N4O3 and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate
PubChem CID66901698
Molecular FormulaC15H12F2N4O3
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Namemethyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncncc23)c1F
InChIInChI=1S/C15H12F2N4O3/c1-24-15(23)21-10-3-2-9(16)11(12(10)17)13(22)7-5-19-14-8(7)4-18-6-20-14/h2-6,13,22H,1H3,(H,21,23)(H,18,19,20)
InChIKeyRVWAUPMARRBLSX-UHFFFAOYSA-N
XLogP2.50
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate (CID 66901698) is methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate is COC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncncc23)c1F.
What is the InChIKey of methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate?
The InChIKey is RVWAUPMARRBLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3/c1-24-15(23)21-10-3-2-9(16)11(12(10)17)13(22)7-5-19-14-8(7)4-18-6-20-14/h2-6,13,22H,1H3,(H,21,23)(H,18,19,20).
What are the key properties of methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate?
methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate has a molecular weight of 334.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 66901698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).