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

C27H26N6O3 — CID 139507330

IUPACN-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C27H26N6O3/c1-2-22(34)29-14-23(35)32-18-10-13-21-24(25-26(28)30-16-31-27(25)33(21)15-18)17-8-11-20(12-9-17)36-19-6-4-3-5-7-19/h2-9,11-12,16,18H,1,10,13-15H2,(H,29,34)(H,32,35)(H2,28,30,31)/t18-/m1/s1
InChIKeyFIYJEHKUFGCDAP-GOSISDBHSA-N
MW482.54 g/mol
LogP3.21
Rot. Bonds7

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

N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide (PubChem CID 139507330) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide
PubChem CID139507330
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C27H26N6O3/c1-2-22(34)29-14-23(35)32-18-10-13-21-24(25-26(28)30-16-31-27(25)33(21)15-18)17-8-11-20(12-9-17)36-19-6-4-3-5-7-19/h2-9,11-12,16,18H,1,10,13-15H2,(H,29,34)(H,32,35)(H2,28,30,31)/t18-/m1/s1
InChIKeyFIYJEHKUFGCDAP-GOSISDBHSA-N
XLogP3.21
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide (CID 139507330) is N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide?
The InChIKey is FIYJEHKUFGCDAP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-2-22(34)29-14-23(35)32-18-10-13-21-24(25-26(28)30-16-31-27(25)33(21)15-18)17-8-11-20(12-9-17)36-19-6-4-3-5-7-19/h2-9,11-12,16,18H,1,10,13-15H2,(H,29,34)(H,32,35)(H2,28,30,31)/t18-/m1/s1.
What are the key properties of N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide?
N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 139507330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).