(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol

C18H20F2N4O — CID 129350498

IUPAC(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
SMILESO[C@@H]1C[C@H](c2ccc(F)c(F)c2)N(c2cc(NCC3CC3)ncn2)C1
InChIInChI=1S/C18H20F2N4O/c19-14-4-3-12(5-15(14)20)16-6-13(25)9-24(16)18-7-17(22-10-23-18)21-8-11-1-2-11/h3-5,7,10-11,13,16,25H,1-2,6,8-9H2,(H,21,22,23)/t13-,16-/m1/s1
InChIKeySBNGURXBALKJIT-CZUORRHYSA-N
MW346.38 g/mol
LogP2.89
Rot. Bonds5

About (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol

(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol (PubChem CID 129350498) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
PubChem CID129350498
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
SMILESO[C@@H]1C[C@H](c2ccc(F)c(F)c2)N(c2cc(NCC3CC3)ncn2)C1
InChIInChI=1S/C18H20F2N4O/c19-14-4-3-12(5-15(14)20)16-6-13(25)9-24(16)18-7-17(22-10-23-18)21-8-11-1-2-11/h3-5,7,10-11,13,16,25H,1-2,6,8-9H2,(H,21,22,23)/t13-,16-/m1/s1
InChIKeySBNGURXBALKJIT-CZUORRHYSA-N
XLogP2.89
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol (CID 129350498) is (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol is O[C@@H]1C[C@H](c2ccc(F)c(F)c2)N(c2cc(NCC3CC3)ncn2)C1.
What is the InChIKey of (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
The InChIKey is SBNGURXBALKJIT-CZUORRHYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c19-14-4-3-12(5-15(14)20)16-6-13(25)9-24(16)18-7-17(22-10-23-18)21-8-11-1-2-11/h3-5,7,10-11,13,16,25H,1-2,6,8-9H2,(H,21,22,23)/t13-,16-/m1/s1.
What are the key properties of (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol?
(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol has a molecular weight of 346.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129350498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).