N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine

C30H30FN7 — CID 59641129

IUPACN-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine
SMILESCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(CNc2ccc4ccccc4n2)CC3)n1
InChIInChI=1S/C30H30FN7/c1-2-3-17-32-30-33-18-16-25(36-30)29-28(21-8-11-22(31)12-9-21)37-27-15-13-23(38(27)29)19-34-26-14-10-20-6-4-5-7-24(20)35-26/h4-12,14,16,18,23H,2-3,13,15,17,19H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyHZRUSEWJZQBUOV-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.51
Rot. Bonds9

About N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine

N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine (PubChem CID 59641129) has the molecular formula C30H30FN7 and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine.

Molecular Properties

Compound NameN-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine
PubChem CID59641129
Molecular FormulaC30H30FN7
Molecular Weight507.62 g/mol
Exact Mass507.25
IUPAC NameN-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine
SMILESCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(CNc2ccc4ccccc4n2)CC3)n1
InChIInChI=1S/C30H30FN7/c1-2-3-17-32-30-33-18-16-25(36-30)29-28(21-8-11-22(31)12-9-21)37-27-15-13-23(38(27)29)19-34-26-14-10-20-6-4-5-7-24(20)35-26/h4-12,14,16,18,23H,2-3,13,15,17,19H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyHZRUSEWJZQBUOV-UHFFFAOYSA-N
XLogP6.51
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine?
The IUPAC name of N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine (CID 59641129) is N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine.
What is the SMILES notation for N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine?
The canonical SMILES for N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine is CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(CNc2ccc4ccccc4n2)CC3)n1.
What is the InChIKey of N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine?
The InChIKey is HZRUSEWJZQBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7/c1-2-3-17-32-30-33-18-16-25(36-30)29-28(21-8-11-22(31)12-9-21)37-27-15-13-23(38(27)29)19-34-26-14-10-20-6-4-5-7-24(20)35-26/h4-12,14,16,18,23H,2-3,13,15,17,19H2,1H3,(H,34,35)(H,32,33,36).
What are the key properties of N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine?
N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine has a molecular weight of 507.62 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]quinolin-2-amine is sourced from PubChem (CID 59641129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).