(2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one

C15H21F2N5O — CID 178127236

IUPAC(2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(N2C[C@H](F)[C@@H](F)C2)ncn1)C(=O)N1CC[C@@H]1C
InChIInChI=1S/C15H21F2N5O/c1-9-3-4-22(9)15(23)10(2)20-13-5-14(19-8-18-13)21-6-11(16)12(17)7-21/h5,8-12H,3-4,6-7H2,1-2H3,(H,18,19,20)/t9-,10+,11-,12-/m0/s1
InChIKeyIWBSGUTUEAYLPW-USZNOCQGSA-N
MW325.36 g/mol
LogP1.39
Rot. Bonds4

About (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one

(2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one (PubChem CID 178127236) has the molecular formula C15H21F2N5O and a molecular weight of 325.36 g/mol. Its IUPAC name is (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one
PubChem CID178127236
Molecular FormulaC15H21F2N5O
Molecular Weight325.36 g/mol
Exact Mass325.17
IUPAC Name(2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(N2C[C@H](F)[C@@H](F)C2)ncn1)C(=O)N1CC[C@@H]1C
InChIInChI=1S/C15H21F2N5O/c1-9-3-4-22(9)15(23)10(2)20-13-5-14(19-8-18-13)21-6-11(16)12(17)7-21/h5,8-12H,3-4,6-7H2,1-2H3,(H,18,19,20)/t9-,10+,11-,12-/m0/s1
InChIKeyIWBSGUTUEAYLPW-USZNOCQGSA-N
XLogP1.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one (CID 178127236) is (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(N2C[C@H](F)[C@@H](F)C2)ncn1)C(=O)N1CC[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one?
The InChIKey is IWBSGUTUEAYLPW-USZNOCQGSA-N. The full InChI is InChI=1S/C15H21F2N5O/c1-9-3-4-22(9)15(23)10(2)20-13-5-14(19-8-18-13)21-6-11(16)12(17)7-21/h5,8-12H,3-4,6-7H2,1-2H3,(H,18,19,20)/t9-,10+,11-,12-/m0/s1.
What are the key properties of (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one?
(2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one has a molecular weight of 325.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-2-methylazetidin-1-yl]propan-1-one is sourced from PubChem (CID 178127236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).