2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone

C26H30F3N7O3 — CID 90065586

IUPAC2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone
SMILES[H]/N=C/c1nc(-c2cnc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC(=O)N3CCOCC3)c2n1
InChIInChI=1S/C26H30F3N7O3/c27-26(28,29)20-13-18(15-32-25(20)39-10-4-17-1-5-31-6-2-17)23-19-3-7-36(24(19)34-21(14-30)33-23)16-22(37)35-8-11-38-12-9-35/h3,7,13-15,17,30-31H,1-2,4-6,8-12,16H2/b30-14+
InChIKeyCNLVCNLFSHIVNO-AMVVHIIESA-N
MW545.57 g/mol
LogP3.14
Rot. Bonds8

About 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone

2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone (PubChem CID 90065586) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone
PubChem CID90065586
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC Name2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone
SMILES[H]/N=C/c1nc(-c2cnc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC(=O)N3CCOCC3)c2n1
InChIInChI=1S/C26H30F3N7O3/c27-26(28,29)20-13-18(15-32-25(20)39-10-4-17-1-5-31-6-2-17)23-19-3-7-36(24(19)34-21(14-30)33-23)16-22(37)35-8-11-38-12-9-35/h3,7,13-15,17,30-31H,1-2,4-6,8-12,16H2/b30-14+
InChIKeyCNLVCNLFSHIVNO-AMVVHIIESA-N
XLogP3.14
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone (CID 90065586) is 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone is [H]/N=C/c1nc(-c2cnc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC(=O)N3CCOCC3)c2n1.
What is the InChIKey of 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?
The InChIKey is CNLVCNLFSHIVNO-AMVVHIIESA-N. The full InChI is InChI=1S/C26H30F3N7O3/c27-26(28,29)20-13-18(15-32-25(20)39-10-4-17-1-5-31-6-2-17)23-19-3-7-36(24(19)34-21(14-30)33-23)16-22(37)35-8-11-38-12-9-35/h3,7,13-15,17,30-31H,1-2,4-6,8-12,16H2/b30-14+.
What are the key properties of 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?
2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone has a molecular weight of 545.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 90065586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).