1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

C77H74N16O6 — CID 158522842

IUPAC1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1
InChIInChI=1S/2C26H25N5O2.C25H24N6O2/c1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-2-23(32)30-14-6-7-18(15-30)22-16-31(25-24(22)28-17-29-26(25)27)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20;1-2-21(32)30-14-6-7-17(15-30)22-23-24(25(26)28-16-27-23)31(29-22)18-10-12-20(13-11-18)33-19-8-4-3-5-9-19/h2-5,8-14,16,19H,1,6-7,15,17H2,(H2,27,28);2-5,8-13,16-18H,1,6-7,14-15H2,(H2,27,28,29);2-5,8-13,16-17H,1,6-7,14-15H2,(H2,26,27,28)/t19-;18-;17-/m111/s1
InChIKeyHMKSXCFXLLKLEU-HQJSFREOSA-N
MW1319.54 g/mol
LogP13.43
Rot. Bonds15

About 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158522842) has the molecular formula C77H74N16O6 and a molecular weight of 1319.54 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID158522842
Molecular FormulaC77H74N16O6
Molecular Weight1319.54 g/mol
Exact Mass1318.60
IUPAC Name1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1
InChIInChI=1S/2C26H25N5O2.C25H24N6O2/c1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-2-23(32)30-14-6-7-18(15-30)22-16-31(25-24(22)28-17-29-26(25)27)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20;1-2-21(32)30-14-6-7-17(15-30)22-23-24(25(26)28-16-27-23)31(29-22)18-10-12-20(13-11-18)33-19-8-4-3-5-9-19/h2-5,8-14,16,19H,1,6-7,15,17H2,(H2,27,28);2-5,8-13,16-18H,1,6-7,14-15H2,(H2,27,28,29);2-5,8-13,16-17H,1,6-7,14-15H2,(H2,26,27,28)/t19-;18-;17-/m111/s1
InChIKeyHMKSXCFXLLKLEU-HQJSFREOSA-N
XLogP13.43
TPSA271.18 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.54
LogP ≤ 513.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one (CID 158522842) is 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1.
What is the InChIKey of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HMKSXCFXLLKLEU-HQJSFREOSA-N. The full InChI is InChI=1S/2C26H25N5O2.C25H24N6O2/c1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-2-23(32)30-14-6-7-18(15-30)22-16-31(25-24(22)28-17-29-26(25)27)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20;1-2-21(32)30-14-6-7-17(15-30)22-23-24(25(26)28-16-27-23)31(29-22)18-10-12-20(13-11-18)33-19-8-4-3-5-9-19/h2-5,8-14,16,19H,1,6-7,15,17H2,(H2,27,28);2-5,8-13,16-18H,1,6-7,14-15H2,(H2,27,28,29);2-5,8-13,16-17H,1,6-7,14-15H2,(H2,26,27,28)/t19-;18-;17-/m111/s1.
What are the key properties of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1319.54 g/mol, XLogP of 13.43, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158522842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).