4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine

C29H42F3N7O2 — CID 144997160

IUPAC4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2.CN1CCCC1
InChIInChI=1S/C24H31F3N6O2.C5H11N/c1-2-3-10-35-23-30-21(28)20-22(31-23)33(9-6-19(34)29-20)15-17-11-16(14-32-7-4-5-8-32)12-18(13-17)24(25,26)27;1-6-4-2-3-5-6/h11-13H,2-10,14-15H2,1H3,(H,29,34)(H2,28,30,31);2-5H2,1H3
InChIKeyLUYFOPQYZNXGRE-UHFFFAOYSA-N
MW577.70 g/mol
LogP4.91
Rot. Bonds8

About 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine

4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine (PubChem CID 144997160) has the molecular formula C29H42F3N7O2 and a molecular weight of 577.70 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine
PubChem CID144997160
Molecular FormulaC29H42F3N7O2
Molecular Weight577.70 g/mol
Exact Mass577.34
IUPAC Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2.CN1CCCC1
InChIInChI=1S/C24H31F3N6O2.C5H11N/c1-2-3-10-35-23-30-21(28)20-22(31-23)33(9-6-19(34)29-20)15-17-11-16(14-32-7-4-5-8-32)12-18(13-17)24(25,26)27;1-6-4-2-3-5-6/h11-13H,2-10,14-15H2,1H3,(H,29,34)(H2,28,30,31);2-5H2,1H3
InChIKeyLUYFOPQYZNXGRE-UHFFFAOYSA-N
XLogP4.91
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine?
The IUPAC name of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine (CID 144997160) is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine.
What is the SMILES notation for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine?
The canonical SMILES for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine is CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2.CN1CCCC1.
What is the InChIKey of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine?
The InChIKey is LUYFOPQYZNXGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2.C5H11N/c1-2-3-10-35-23-30-21(28)20-22(31-23)33(9-6-19(34)29-20)15-17-11-16(14-32-7-4-5-8-32)12-18(13-17)24(25,26)27;1-6-4-2-3-5-6/h11-13H,2-10,14-15H2,1H3,(H,29,34)(H2,28,30,31);2-5H2,1H3.
What are the key properties of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine?
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine has a molecular weight of 577.70 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine is sourced from PubChem (CID 144997160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).