1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C37H50FN9O5S — CID 166465568

IUPAC1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCCN5CCOCC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C37H50FN9O5S/c1-4-35(48)46-12-5-7-30(46)36-27-19-34(40-20-28(27)31(21-41-36)47-22-26(25(47)2)24-53(3,49)50)42-33-8-10-39-37(43-33)45-13-9-32(29(38)23-45)52-16-6-11-44-14-17-51-18-15-44/h4,8,10,19-21,25-26,29-30,32H,1,5-7,9,11-18,22-24H2,2-3H3,(H,39,40,42,43)/t25-,26-,29+,30?,32-/m1/s1
InChIKeyHMBPQPIAJAKVRW-VUZAFBGTSA-N
MW751.93 g/mol
LogP3.54
Rot. Bonds13

About 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465568) has the molecular formula C37H50FN9O5S and a molecular weight of 751.93 g/mol. Its IUPAC name is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465568
Molecular FormulaC37H50FN9O5S
Molecular Weight751.93 g/mol
Exact Mass751.36
IUPAC Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCCN5CCOCC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C37H50FN9O5S/c1-4-35(48)46-12-5-7-30(46)36-27-19-34(40-20-28(27)31(21-41-36)47-22-26(25(47)2)24-53(3,49)50)42-33-8-10-39-37(43-33)45-13-9-32(29(38)23-45)52-16-6-11-44-14-17-51-18-15-44/h4,8,10,19-21,25-26,29-30,32H,1,5-7,9,11-18,22-24H2,2-3H3,(H,39,40,42,43)/t25-,26-,29+,30?,32-/m1/s1
InChIKeyHMBPQPIAJAKVRW-VUZAFBGTSA-N
XLogP3.54
TPSA146.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465568) is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCCN5CCOCC5)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HMBPQPIAJAKVRW-VUZAFBGTSA-N. The full InChI is InChI=1S/C37H50FN9O5S/c1-4-35(48)46-12-5-7-30(46)36-27-19-34(40-20-28(27)31(21-41-36)47-22-26(25(47)2)24-53(3,49)50)42-33-8-10-39-37(43-33)45-13-9-32(29(38)23-45)52-16-6-11-44-14-17-51-18-15-44/h4,8,10,19-21,25-26,29-30,32H,1,5-7,9,11-18,22-24H2,2-3H3,(H,39,40,42,43)/t25-,26-,29+,30?,32-/m1/s1.
What are the key properties of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 751.93 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(3-morpholin-4-ylpropoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).