N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide

C26H21N5O2 — CID 134551049

IUPACN-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide
SMILESC=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)C#CC
InChIInChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29)/t20-/m0/s1
InChIKeyIKIIYQAGWPMYCC-FQEVSTJZSA-N
MW435.49 g/mol
LogP4.01
Rot. Bonds4

About N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide

N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide (PubChem CID 134551049) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide
PubChem CID134551049
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC NameN-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide
SMILESC=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)C#CC
InChIInChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29)/t20-/m0/s1
InChIKeyIKIIYQAGWPMYCC-FQEVSTJZSA-N
XLogP4.01
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.01
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-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide?
The IUPAC name of N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide (CID 134551049) is N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide.
What is the SMILES notation for N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide?
The canonical SMILES for N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide is C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)C#CC.
What is the InChIKey of N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide?
The InChIKey is IKIIYQAGWPMYCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29)/t20-/m0/s1.
What are the key properties of N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide?
N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide has a molecular weight of 435.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-4-amino-6-methylidene-5-(4-phenoxyphenyl)-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]but-2-ynamide is sourced from PubChem (CID 134551049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).