N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

C28H30N8O2 — CID 155587543

IUPACN-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCNC6COC6)ccn45)ncn3)cc2)cn1
InChIInChI=1S/C28H30N8O2/c1-35-16-22(14-34-35)21-5-3-20(4-6-21)13-30-27-12-25(32-19-33-27)26-15-31-28-11-24(7-9-36(26)28)38-10-2-8-29-23-17-37-18-23/h3-7,9,11-12,14-16,19,23,29H,2,8,10,13,17-18H2,1H3,(H,30,32,33)
InChIKeyBEARNQJJTINWKZ-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.56
Rot. Bonds11

About N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587543) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
PubChem CID155587543
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC NameN-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCNC6COC6)ccn45)ncn3)cc2)cn1
InChIInChI=1S/C28H30N8O2/c1-35-16-22(14-34-35)21-5-3-20(4-6-21)13-30-27-12-25(32-19-33-27)26-15-31-28-11-24(7-9-36(26)28)38-10-2-8-29-23-17-37-18-23/h3-7,9,11-12,14-16,19,23,29H,2,8,10,13,17-18H2,1H3,(H,30,32,33)
InChIKeyBEARNQJJTINWKZ-UHFFFAOYSA-N
XLogP3.56
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587543) is N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCNC6COC6)ccn45)ncn3)cc2)cn1.
What is the InChIKey of N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is BEARNQJJTINWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-35-16-22(14-34-35)21-5-3-20(4-6-21)13-30-27-12-25(32-19-33-27)26-15-31-28-11-24(7-9-36(26)28)38-10-2-8-29-23-17-37-18-23/h3-7,9,11-12,14-16,19,23,29H,2,8,10,13,17-18H2,1H3,(H,30,32,33).
What are the key properties of N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 510.60 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[3-(oxetan-3-ylamino)propoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).