1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H18ClFN8O2 — CID 139345779

IUPAC1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(N)cc23)CC1
InChIInChI=1S/C21H18ClFN8O2/c1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(24)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(23)17(19)22/h2,7-10H,1,3-6H2,(H2,24,28)(H,27,29)
InChIKeyXXNVYOKYPHMZNJ-UHFFFAOYSA-N
MW468.88 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345779) has the molecular formula C21H18ClFN8O2 and a molecular weight of 468.88 g/mol. Its IUPAC name is 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345779
Molecular FormulaC21H18ClFN8O2
Molecular Weight468.88 g/mol
Exact Mass468.12
IUPAC Name1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(N)cc23)CC1
InChIInChI=1S/C21H18ClFN8O2/c1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(24)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(23)17(19)22/h2,7-10H,1,3-6H2,(H2,24,28)(H,27,29)
InChIKeyXXNVYOKYPHMZNJ-UHFFFAOYSA-N
XLogP2.90
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345779) is 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(N)cc23)CC1.
What is the InChIKey of 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XXNVYOKYPHMZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN8O2/c1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(24)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(23)17(19)22/h2,7-10H,1,3-6H2,(H2,24,28)(H,27,29).
What are the key properties of 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 468.88 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).