N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

C28H31FN8O — CID 155587792

IUPACN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5CCC(F)C5)ccn34)ncn2)cc1
InChIInChI=1S/C28H31FN8O/c1-31-16-22(14-30)21-4-2-20(3-5-21)15-32-27-13-25(34-19-35-27)26-17-33-28-12-24(7-9-37(26)28)38-11-10-36-8-6-23(29)18-36/h2-5,7,9,12-14,16-17,19,23H,6,8,10-11,15,18,30H2,1H3,(H,32,34,35)/b22-14+,31-16+
InChIKeyAHIVSENNYQLDJR-QRUWOLHSSA-N
MW514.61 g/mol
LogP3.83
Rot. Bonds10

About N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587792) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
PubChem CID155587792
Molecular FormulaC28H31FN8O
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5CCC(F)C5)ccn34)ncn2)cc1
InChIInChI=1S/C28H31FN8O/c1-31-16-22(14-30)21-4-2-20(3-5-21)15-32-27-13-25(34-19-35-27)26-17-33-28-12-24(7-9-37(26)28)38-11-10-36-8-6-23(29)18-36/h2-5,7,9,12-14,16-17,19,23H,6,8,10-11,15,18,30H2,1H3,(H,32,34,35)/b22-14+,31-16+
InChIKeyAHIVSENNYQLDJR-QRUWOLHSSA-N
XLogP3.83
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587792) is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is C/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5CCC(F)C5)ccn34)ncn2)cc1.
What is the InChIKey of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is AHIVSENNYQLDJR-QRUWOLHSSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-31-16-22(14-30)21-4-2-20(3-5-21)15-32-27-13-25(34-19-35-27)26-17-33-28-12-24(7-9-37(26)28)38-11-10-36-8-6-23(29)18-36/h2-5,7,9,12-14,16-17,19,23H,6,8,10-11,15,18,30H2,1H3,(H,32,34,35)/b22-14+,31-16+.
What are the key properties of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 514.61 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).