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

C29H32F2N8O — CID 155587617

IUPACN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5CCC(F)(F)CC5)ccn34)ncn2)cc1
InChIInChI=1S/C29H32F2N8O/c1-33-18-23(16-32)22-4-2-21(3-5-22)17-34-27-15-25(36-20-37-27)26-19-35-28-14-24(6-9-39(26)28)40-13-12-38-10-7-29(30,31)8-11-38/h2-6,9,14-16,18-20H,7-8,10-13,17,32H2,1H3,(H,34,36,37)/b23-16+,33-18+
InChIKeyUUHZZTNOUCZRAI-ZMAMIEJVSA-N
MW546.63 g/mol
LogP4.51
Rot. Bonds10

About N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587617) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
PubChem CID155587617
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5CCC(F)(F)CC5)ccn34)ncn2)cc1
InChIInChI=1S/C29H32F2N8O/c1-33-18-23(16-32)22-4-2-21(3-5-22)17-34-27-15-25(36-20-37-27)26-19-35-28-14-24(6-9-39(26)28)40-13-12-38-10-7-29(30,31)8-11-38/h2-6,9,14-16,18-20H,7-8,10-13,17,32H2,1H3,(H,34,36,37)/b23-16+,33-18+
InChIKeyUUHZZTNOUCZRAI-ZMAMIEJVSA-N
XLogP4.51
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.51
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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587617) is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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)(F)CC5)ccn34)ncn2)cc1.
What is the InChIKey of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is UUHZZTNOUCZRAI-ZMAMIEJVSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-33-18-23(16-32)22-4-2-21(3-5-22)17-34-27-15-25(36-20-37-27)26-19-35-28-14-24(6-9-39(26)28)40-13-12-38-10-7-29(30,31)8-11-38/h2-6,9,14-16,18-20H,7-8,10-13,17,32H2,1H3,(H,34,36,37)/b23-16+,33-18+.
What are the key properties of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 546.63 g/mol, XLogP of 4.51, 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-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).