1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H25FN6O3 — CID 134264764

IUPAC1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4ncccc4F)c(OC)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H25FN6O3/c1-3-22(34)32-13-5-6-17(15-32)23-19-10-12-30-26(28)33(19)24(31-23)16-8-9-20(21(14-16)35-2)36-25-18(27)7-4-11-29-25/h3-4,7-12,14,17H,1,5-6,13,15H2,2H3,(H2,28,30)
InChIKeyRLVPPBNFLXFWSQ-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.21
Rot. Bonds6

About 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 134264764) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID134264764
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4ncccc4F)c(OC)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H25FN6O3/c1-3-22(34)32-13-5-6-17(15-32)23-19-10-12-30-26(28)33(19)24(31-23)16-8-9-20(21(14-16)35-2)36-25-18(27)7-4-11-29-25/h3-4,7-12,14,17H,1,5-6,13,15H2,2H3,(H2,28,30)
InChIKeyRLVPPBNFLXFWSQ-UHFFFAOYSA-N
XLogP4.21
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 134264764) is 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2nc(-c3ccc(Oc4ncccc4F)c(OC)c3)n3c(N)nccc23)C1.
What is the InChIKey of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RLVPPBNFLXFWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-3-22(34)32-13-5-6-17(15-32)23-19-10-12-30-26(28)33(19)24(31-23)16-8-9-20(21(14-16)35-2)36-25-18(27)7-4-11-29-25/h3-4,7-12,14,17H,1,5-6,13,15H2,2H3,(H2,28,30).
What are the key properties of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 488.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]-3-methoxyphenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134264764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).