(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine

C22H26F2N4O — CID 73353757

IUPAC(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESCC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C22H26F2N4O/c1-22(2)20-13(9-26-21(27-20)12-3-4-12)10-28(22)15-8-18(25)19(29-11-15)16-7-14(23)5-6-17(16)24/h5-7,9,12,15,18-19H,3-4,8,10-11,25H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyZCITVLSDPCXRRL-AYOQOUSVSA-N
MW400.47 g/mol
LogP3.54
Rot. Bonds3

About (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine

(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 73353757) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID73353757
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESCC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C22H26F2N4O/c1-22(2)20-13(9-26-21(27-20)12-3-4-12)10-28(22)15-8-18(25)19(29-11-15)16-7-14(23)5-6-17(16)24/h5-7,9,12,15,18-19H,3-4,8,10-11,25H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyZCITVLSDPCXRRL-AYOQOUSVSA-N
XLogP3.54
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine (CID 73353757) is (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine is CC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1.
What is the InChIKey of (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is ZCITVLSDPCXRRL-AYOQOUSVSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-22(2)20-13(9-26-21(27-20)12-3-4-12)10-28(22)15-8-18(25)19(29-11-15)16-7-14(23)5-6-17(16)24/h5-7,9,12,15,18-19H,3-4,8,10-11,25H2,1-2H3/t15-,18+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 400.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(2-cyclopropyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 73353757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).