N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

C25H23N5O2 — CID 134551058

IUPACN-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m0/s1
InChIKeyIZIKXPZHFAJJMS-KRWDZBQOSA-N
MW425.49 g/mol
LogP4.09
Rot. Bonds5

About N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (PubChem CID 134551058) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
PubChem CID134551058
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m0/s1
InChIKeyIZIKXPZHFAJJMS-KRWDZBQOSA-N
XLogP4.09
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The IUPAC name of N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (CID 134551058) is N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide.
What is the SMILES notation for N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The canonical SMILES for N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The InChIKey is IZIKXPZHFAJJMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m0/s1.
What are the key properties of N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide is sourced from PubChem (CID 134551058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).