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

C19H31F2N5O2 — CID 146113320

IUPAC(3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCC2(C(C)(F)F)CCOCC2)ncn1
InChIInChI=1S/C19H31F2N5O2/c1-18(20,21)19(4-6-28-7-5-19)12-22-16-9-17(24-13-23-16)26-11-15(27)8-14(26)10-25(2)3/h9,13-15,27H,4-8,10-12H2,1-3H3,(H,22,23,24)/t14-,15-/m1/s1
InChIKeyMRDPFBIJEUWHHF-HUUCEWRRSA-N
MW399.49 g/mol
LogP1.84
Rot. Bonds7

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

(3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 146113320) has the molecular formula C19H31F2N5O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID146113320
Molecular FormulaC19H31F2N5O2
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name(3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCC2(C(C)(F)F)CCOCC2)ncn1
InChIInChI=1S/C19H31F2N5O2/c1-18(20,21)19(4-6-28-7-5-19)12-22-16-9-17(24-13-23-16)26-11-15(27)8-14(26)10-25(2)3/h9,13-15,27H,4-8,10-12H2,1-3H3,(H,22,23,24)/t14-,15-/m1/s1
InChIKeyMRDPFBIJEUWHHF-HUUCEWRRSA-N
XLogP1.84
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 146113320) is (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCC2(C(C)(F)F)CCOCC2)ncn1.
What is the InChIKey of (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is MRDPFBIJEUWHHF-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H31F2N5O2/c1-18(20,21)19(4-6-28-7-5-19)12-22-16-9-17(24-13-23-16)26-11-15(27)8-14(26)10-25(2)3/h9,13-15,27H,4-8,10-12H2,1-3H3,(H,22,23,24)/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 399.49 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146113320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).