1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

C26H25N5O2 — CID 138674150

IUPAC1-[(3R)-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
InChIInChI=1S/C26H25N5O2/c1-2-23(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/h2-5,8-13,16-18H,1,6-7,14-15H2,(H2,27,28,29)/t18-/m0/s1
InChIKeyBYVDNPASEGLJKB-SFHVURJKSA-N
MW439.52 g/mol
LogP4.69
Rot. Bonds5

About 1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 138674150) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(3R)-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-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID138674150
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[(3R)-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
InChIInChI=1S/C26H25N5O2/c1-2-23(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/h2-5,8-13,16-18H,1,6-7,14-15H2,(H2,27,28,29)/t18-/m0/s1
InChIKeyBYVDNPASEGLJKB-SFHVURJKSA-N
XLogP4.69
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane
CID 156857475
7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628849
7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628676
1-[3-[2-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134265287
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
3-(4-amino-5-phenylpyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 54246096
4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
CID 126700572
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628789

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-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-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one (CID 138674150) is 1-[(3R)-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-[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-[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.
What is the InChIKey of 1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BYVDNPASEGLJKB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-2-23(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/h2-5,8-13,16-18H,1,6-7,14-15H2,(H2,27,28,29)/t18-/m0/s1.
What are the key properties of 1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-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 439.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-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 138674150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).