1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C37H48FN9O5S — CID 166465632

IUPAC1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1ncc(N2CC(C3CN(C4CCOCC4)CCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C37H48FN9O5S/c1-3-35(48)47-11-4-5-29(47)36-26-17-34(42-33-6-10-39-37(43-33)45-12-7-31(51-2)28(38)22-45)40-18-27(26)30(19-41-36)46-20-24(21-46)32-23-44(13-16-53(32,49)50)25-8-14-52-15-9-25/h3,6,10,17-19,24-25,28-29,31-32H,1,4-5,7-9,11-16,20-23H2,2H3,(H,39,40,42,43)/t28-,29?,31+,32?/m0/s1
InChIKeyBTNZWPRFMIXAEO-JOVSURDHSA-N
MW749.91 g/mol
LogP3.29
Rot. Bonds9

About 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465632) has the molecular formula C37H48FN9O5S and a molecular weight of 749.91 g/mol. Its IUPAC name is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465632
Molecular FormulaC37H48FN9O5S
Molecular Weight749.91 g/mol
Exact Mass749.35
IUPAC Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1ncc(N2CC(C3CN(C4CCOCC4)CCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C37H48FN9O5S/c1-3-35(48)47-11-4-5-29(47)36-26-17-34(42-33-6-10-39-37(43-33)45-12-7-31(51-2)28(38)22-45)40-18-27(26)30(19-41-36)46-20-24(21-46)32-23-44(13-16-53(32,49)50)25-8-14-52-15-9-25/h3,6,10,17-19,24-25,28-29,31-32H,1,4-5,7-9,11-16,20-23H2,2H3,(H,39,40,42,43)/t28-,29?,31+,32?/m0/s1
InChIKeyBTNZWPRFMIXAEO-JOVSURDHSA-N
XLogP3.29
TPSA146.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465632) is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1ncc(N2CC(C3CN(C4CCOCC4)CCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BTNZWPRFMIXAEO-JOVSURDHSA-N. The full InChI is InChI=1S/C37H48FN9O5S/c1-3-35(48)47-11-4-5-29(47)36-26-17-34(42-33-6-10-39-37(43-33)45-12-7-31(51-2)28(38)22-45)40-18-27(26)30(19-41-36)46-20-24(21-46)32-23-44(13-16-53(32,49)50)25-8-14-52-15-9-25/h3,6,10,17-19,24-25,28-29,31-32H,1,4-5,7-9,11-16,20-23H2,2H3,(H,39,40,42,43)/t28-,29?,31+,32?/m0/s1.
What are the key properties of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 749.91 g/mol, XLogP of 3.29, 9 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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-[4-(oxan-4-yl)-1,1-dioxo-1,4-thiazinan-2-yl]azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).