2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid

C23H31N5O3 — CID 130194496

IUPAC2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCCC4)cc3)c2n1.O=CO
InChIInChI=1S/C22H29N5O.CH2O2/c1-2-3-12-28-22-25-19-18(14-24-20(19)21(23)26-22)13-16-6-8-17(9-7-16)15-27-10-4-5-11-27;2-1-3/h6-9,14,24H,2-5,10-13,15H2,1H3,(H2,23,25,26);1H,(H,2,3)
InChIKeyXYXOTGQBHNUTME-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.61
Rot. Bonds8

About 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid

2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid (PubChem CID 130194496) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid.

Molecular Properties

Compound Name2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
PubChem CID130194496
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCCC4)cc3)c2n1.O=CO
InChIInChI=1S/C22H29N5O.CH2O2/c1-2-3-12-28-22-25-19-18(14-24-20(19)21(23)26-22)13-16-6-8-17(9-7-16)15-27-10-4-5-11-27;2-1-3/h6-9,14,24H,2-5,10-13,15H2,1H3,(H2,23,25,26);1H,(H,2,3)
InChIKeyXYXOTGQBHNUTME-UHFFFAOYSA-N
XLogP3.61
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 155490027
2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 146846020
(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
CID 137472287
2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900096
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175594964
7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900041
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
(4-amino-2-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 155019898
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
The IUPAC name of 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid (CID 130194496) is 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid.
What is the SMILES notation for 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
The canonical SMILES for 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid is CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCCC4)cc3)c2n1.O=CO.
What is the InChIKey of 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
The InChIKey is XYXOTGQBHNUTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.CH2O2/c1-2-3-12-28-22-25-19-18(14-24-20(19)21(23)26-22)13-16-6-8-17(9-7-16)15-27-10-4-5-11-27;2-1-3/h6-9,14,24H,2-5,10-13,15H2,1H3,(H2,23,25,26);1H,(H,2,3).
What are the key properties of 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid?
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid has a molecular weight of 425.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid is sourced from PubChem (CID 130194496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).