(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C15H23F2N5O — CID 166286004

IUPAC(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCC2CC2(F)F)ncn1
InChIInChI=1S/C15H23F2N5O/c1-21(2)7-11-3-12(23)8-22(11)14-4-13(19-9-20-14)18-6-10-5-15(10,16)17/h4,9-12,23H,3,5-8H2,1-2H3,(H,18,19,20)/t10?,11-,12-/m1/s1
InChIKeyVQZSYAGHILLDSV-PQDIPPBSSA-N
MW327.38 g/mol
LogP1.04
Rot. Bonds6

About (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 166286004) has the molecular formula C15H23F2N5O and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID166286004
Molecular FormulaC15H23F2N5O
Molecular Weight327.38 g/mol
Exact Mass327.19
IUPAC Name(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCC2CC2(F)F)ncn1
InChIInChI=1S/C15H23F2N5O/c1-21(2)7-11-3-12(23)8-22(11)14-4-13(19-9-20-14)18-6-10-5-15(10,16)17/h4,9-12,23H,3,5-8H2,1-2H3,(H,18,19,20)/t10?,11-,12-/m1/s1
InChIKeyVQZSYAGHILLDSV-PQDIPPBSSA-N
XLogP1.04
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 166286004) is (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCC2CC2(F)F)ncn1.
What is the InChIKey of (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is VQZSYAGHILLDSV-PQDIPPBSSA-N. The full InChI is InChI=1S/C15H23F2N5O/c1-21(2)7-11-3-12(23)8-22(11)14-4-13(19-9-20-14)18-6-10-5-15(10,16)17/h4,9-12,23H,3,5-8H2,1-2H3,(H,18,19,20)/t10?,11-,12-/m1/s1.
What are the key properties of (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 327.38 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166286004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).