4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one

C24H32N6O2 — CID 134382172

IUPAC4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)C1(CC1)C(=O)N2
InChIInChI=1S/C24H32N6O2/c1-2-3-14-32-23-27-20(25)19-21(28-23)30(24(10-11-24)22(31)26-19)16-18-8-6-17(7-9-18)15-29-12-4-5-13-29/h6-9H,2-5,10-16H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyJOPGECARXQLPNX-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.32
Rot. Bonds8

About 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one

4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one (PubChem CID 134382172) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
PubChem CID134382172
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)C1(CC1)C(=O)N2
InChIInChI=1S/C24H32N6O2/c1-2-3-14-32-23-27-20(25)19-21(28-23)30(24(10-11-24)22(31)26-19)16-18-8-6-17(7-9-18)15-29-12-4-5-13-29/h6-9H,2-5,10-16H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyJOPGECARXQLPNX-UHFFFAOYSA-N
XLogP3.32
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
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
4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875
2-butoxy-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-6,7-dihydro-5H-pteridin-4-amine
CID 126581989
8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226318
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one (CID 134382172) is 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)C1(CC1)C(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The InChIKey is JOPGECARXQLPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-2-3-14-32-23-27-20(25)19-21(28-23)30(24(10-11-24)22(31)26-19)16-18-8-6-17(7-9-18)15-29-12-4-5-13-29/h6-9H,2-5,10-16H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one has a molecular weight of 436.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 134382172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).