propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C27H27FN4O5 — CID 59856797

IUPACpropan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(-c3cc(OC)ccn3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C27H27FN4O5/c1-5-21-25(36-19-9-12-32(13-10-19)27(33)35-17(2)3)30-16-31-26(21)37-24-7-6-18(14-22(24)28)23-15-20(34-4)8-11-29-23/h1,6-8,11,14-17,19H,9-10,12-13H2,2-4H3
InChIKeyORXNZXCPVBWOOL-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.85
Rot. Bonds7

About propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856797) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856797
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Namepropan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(-c3cc(OC)ccn3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C27H27FN4O5/c1-5-21-25(36-19-9-12-32(13-10-19)27(33)35-17(2)3)30-16-31-26(21)37-24-7-6-18(14-22(24)28)23-15-20(34-4)8-11-29-23/h1,6-8,11,14-17,19H,9-10,12-13H2,2-4H3
InChIKeyORXNZXCPVBWOOL-UHFFFAOYSA-N
XLogP4.85
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856797) is propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1c(Oc2ccc(-c3cc(OC)ccn3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ORXNZXCPVBWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-5-21-25(36-19-9-12-32(13-10-19)27(33)35-17(2)3)30-16-31-26(21)37-24-7-6-18(14-22(24)28)23-15-20(34-4)8-11-29-23/h1,6-8,11,14-17,19H,9-10,12-13H2,2-4H3.
What are the key properties of propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 506.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).