(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine

C30H38FN7O2 — CID 171624201

IUPAC(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)(C)OC[C@]1(C)CN(c2cccc(C3(F)CNC3)n2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc21
InChIInChI=1S/C30H38FN7O2/c1-28(2,3)40-20-29(4)19-38(25-7-5-6-24(35-25)30(31)17-32-18-30)26-23(29)16-33-27(36-26)34-21-8-10-22(11-9-21)37-12-14-39-15-13-37/h5-11,16,32H,12-15,17-20H2,1-4H3,(H,33,34,36)/t29-/m0/s1
InChIKeyAZSFKNFVPQKYOE-LJAQVGFWSA-N
MW547.68 g/mol
LogP4.44
Rot. Bonds7

About (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine

(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 171624201) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID171624201
Molecular FormulaC30H38FN7O2
Molecular Weight547.68 g/mol
Exact Mass547.31
IUPAC Name(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)(C)OC[C@]1(C)CN(c2cccc(C3(F)CNC3)n2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc21
InChIInChI=1S/C30H38FN7O2/c1-28(2,3)40-20-29(4)19-38(25-7-5-6-24(35-25)30(31)17-32-18-30)26-23(29)16-33-27(36-26)34-21-8-10-22(11-9-21)37-12-14-39-15-13-37/h5-11,16,32H,12-15,17-20H2,1-4H3,(H,33,34,36)/t29-/m0/s1
InChIKeyAZSFKNFVPQKYOE-LJAQVGFWSA-N
XLogP4.44
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

(5S)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-5-[(2-methylpropan-2-yl)oxymethyl]-N-(6-methylpyridazin-4-yl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 171624337
5-(methoxymethyl)-5-methyl-N-(1-methylpyrazol-4-yl)-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715281
4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one
CID 176715420
4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385913
(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174332167
6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 176715349
5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086891
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
(5R)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(methoxymethyl)-5-methyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715275
6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189136
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 171624201) is (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine is CC(C)(C)OC[C@]1(C)CN(c2cccc(C3(F)CNC3)n2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc21.
What is the InChIKey of (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is AZSFKNFVPQKYOE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-28(2,3)40-20-29(4)19-38(25-7-5-6-24(35-25)30(31)17-32-18-30)26-23(29)16-33-27(36-26)34-21-8-10-22(11-9-21)37-12-14-39-15-13-37/h5-11,16,32H,12-15,17-20H2,1-4H3,(H,33,34,36)/t29-/m0/s1.
What are the key properties of (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
(5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 547.68 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[6-(3-fluoroazetidin-3-yl)-2-pyridinyl]-5-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-N-(4-morpholin-4-ylphenyl)-6H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 171624201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).