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

C25H22FN5O2 — CID 134551004

IUPACN-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H22FN5O2/c1-2-21(32)30-17-7-12-20-22(23-24(27)28-14-29-25(23)31(20)13-17)15-3-8-18(9-4-15)33-19-10-5-16(26)6-11-19/h2-6,8-11,14,17H,1,7,12-13H2,(H,30,32)(H2,27,28,29)/t17-/m1/s1
InChIKeyPKEAUVYBWZLGKK-QGZVFWFLSA-N
MW443.48 g/mol
LogP4.23
Rot. Bonds5

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

N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (PubChem CID 134551004) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
PubChem CID134551004
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC NameN-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H22FN5O2/c1-2-21(32)30-17-7-12-20-22(23-24(27)28-14-29-25(23)31(20)13-17)15-3-8-18(9-4-15)33-19-10-5-16(26)6-11-19/h2-6,8-11,14,17H,1,7,12-13H2,(H,30,32)(H2,27,28,29)/t17-/m1/s1
InChIKeyPKEAUVYBWZLGKK-QGZVFWFLSA-N
XLogP4.23
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.23
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-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The IUPAC name of N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (CID 134551004) is N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide.
What is the SMILES notation for N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The canonical SMILES for N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The InChIKey is PKEAUVYBWZLGKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-2-21(32)30-17-7-12-20-22(23-24(27)28-14-29-25(23)31(20)13-17)15-3-8-18(9-4-15)33-19-10-5-16(26)6-11-19/h2-6,8-11,14,17H,1,7,12-13H2,(H,30,32)(H2,27,28,29)/t17-/m1/s1.
What are the key properties of N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide has a molecular weight of 443.48 g/mol, XLogP of 4.23, 5 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-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide is sourced from PubChem (CID 134551004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).