N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide

C26H23N5O2 — CID 134551008

IUPACN-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C26H23N5O2/c1-2-6-22(32)30-18-11-14-21-23(24-25(27)28-16-29-26(24)31(21)15-18)17-9-12-20(13-10-17)33-19-7-4-3-5-8-19/h3-5,7-10,12-13,16,18H,11,14-15H2,1H3,(H,30,32)(H2,27,28,29)/t18-/m1/s1
InChIKeyDBLWRUCOVHBAPM-GOSISDBHSA-N
MW437.50 g/mol
LogP3.93
Rot. Bonds4

About N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide

N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide (PubChem CID 134551008) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide
PubChem CID134551008
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC NameN-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C26H23N5O2/c1-2-6-22(32)30-18-11-14-21-23(24-25(27)28-16-29-26(24)31(21)15-18)17-9-12-20(13-10-17)33-19-7-4-3-5-8-19/h3-5,7-10,12-13,16,18H,11,14-15H2,1H3,(H,30,32)(H2,27,28,29)/t18-/m1/s1
InChIKeyDBLWRUCOVHBAPM-GOSISDBHSA-N
XLogP3.93
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide?
The IUPAC name of N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide (CID 134551008) is N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide.
What is the SMILES notation for N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide?
The canonical SMILES for N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide is CC#CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide?
The InChIKey is DBLWRUCOVHBAPM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-2-6-22(32)30-18-11-14-21-23(24-25(27)28-16-29-26(24)31(21)15-18)17-9-12-20(13-10-17)33-19-7-4-3-5-8-19/h3-5,7-10,12-13,16,18H,11,14-15H2,1H3,(H,30,32)(H2,27,28,29)/t18-/m1/s1.
What are the key properties of N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide?
N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide has a molecular weight of 437.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]but-2-ynamide is sourced from PubChem (CID 134551008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).