N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine

C14H18F2N4O2 — CID 137379962

IUPACN-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC[C@@H](COC(F)F)Nc1ncc2ccn([C@@H]3CCOC3)c2n1
InChIInChI=1S/C14H18F2N4O2/c1-9(7-22-13(15)16)18-14-17-6-10-2-4-20(12(10)19-14)11-3-5-21-8-11/h2,4,6,9,11,13H,3,5,7-8H2,1H3,(H,17,18,19)/t9-,11+/m0/s1
InChIKeyHJXDZLMODQNFMF-GXSJLCMTSA-N
MW312.32 g/mol
LogP2.43
Rot. Bonds6

About N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine

N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 137379962) has the molecular formula C14H18F2N4O2 and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID137379962
Molecular FormulaC14H18F2N4O2
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC NameN-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC[C@@H](COC(F)F)Nc1ncc2ccn([C@@H]3CCOC3)c2n1
InChIInChI=1S/C14H18F2N4O2/c1-9(7-22-13(15)16)18-14-17-6-10-2-4-20(12(10)19-14)11-3-5-21-8-11/h2,4,6,9,11,13H,3,5,7-8H2,1H3,(H,17,18,19)/t9-,11+/m0/s1
InChIKeyHJXDZLMODQNFMF-GXSJLCMTSA-N
XLogP2.43
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 137379962) is N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine is C[C@@H](COC(F)F)Nc1ncc2ccn([C@@H]3CCOC3)c2n1.
What is the InChIKey of N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HJXDZLMODQNFMF-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H18F2N4O2/c1-9(7-22-13(15)16)18-14-17-6-10-2-4-20(12(10)19-14)11-3-5-21-8-11/h2,4,6,9,11,13H,3,5,7-8H2,1H3,(H,17,18,19)/t9-,11+/m0/s1.
What are the key properties of N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 312.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(difluoromethoxy)propan-2-yl]-7-[(3R)-oxolan-3-yl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137379962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).