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

C25H32F3N5O2 — CID 158175017

IUPAC4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)C2
InChIInChI=1S/C25H32F3N5O2/c1-2-3-10-35-24-30-22(29)21-14-20(34)6-9-33(23(21)31-24)16-18-11-17(15-32-7-4-5-8-32)12-19(13-18)25(26,27)28/h11-13H,2-10,14-16H2,1H3,(H2,29,30,31)
InChIKeyHZYWWAXPZINUQZ-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.37
Rot. Bonds8

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

4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (PubChem CID 158175017) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 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]azepin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
PubChem CID158175017
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)C2
InChIInChI=1S/C25H32F3N5O2/c1-2-3-10-35-24-30-22(29)21-14-20(34)6-9-33(23(21)31-24)16-18-11-17(15-32-7-4-5-8-32)12-19(13-18)25(26,27)28/h11-13H,2-10,14-16H2,1H3,(H2,29,30,31)
InChIKeyHZYWWAXPZINUQZ-UHFFFAOYSA-N
XLogP4.37
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-butoxy-5,7,8,9-tetrahydro-9-[[3-(1-pyrrolidinylmethyl)phenyl]methyl]-6H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 46240434
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
CID 59359772
2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one
CID 91331668
4-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one
CID 144021926
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
4-Amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 157609015
2-Butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
CID 161079174
4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58130018
4-Amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 59359802
1-[(6-Amino-2-pentan-2-yloxypyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]propan-2-one
CID 89990538
1-[(6-Amino-2-cyclopentyloxypyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]propan-2-one
CID 89990575
3-[[6-Amino-2-(2-cyclopropylethoxy)-5-methylpyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]propanal
CID 89990587

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]azepin-6-one?
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]azepin-6-one (CID 158175017) is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one.
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]azepin-6-one?
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]azepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)C2.
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]azepin-6-one?
The InChIKey is HZYWWAXPZINUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c1-2-3-10-35-24-30-22(29)21-14-20(34)6-9-33(23(21)31-24)16-18-11-17(15-32-7-4-5-8-32)12-19(13-18)25(26,27)28/h11-13H,2-10,14-16H2,1H3,(H2,29,30,31).
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]azepin-6-one?
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one has a molecular weight of 491.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]azepin-6-one is sourced from PubChem (CID 158175017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).