2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C24H31N5O2 — CID 146846020

IUPAC2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCOCC45CC5)cc3)c2n1
InChIInChI=1S/C24H31N5O2/c1-2-3-11-31-23-27-20-19(14-26-21(20)22(25)28-23)13-17-4-6-18(7-5-17)15-29-10-12-30-16-24(29)8-9-24/h4-7,14,26H,2-3,8-13,15-16H2,1H3,(H2,25,27,28)
InChIKeySHBYZKYOWATYKF-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.67
Rot. Bonds8

About 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 146846020) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID146846020
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCOCC45CC5)cc3)c2n1
InChIInChI=1S/C24H31N5O2/c1-2-3-11-31-23-27-20-19(14-26-21(20)22(25)28-23)13-17-4-6-18(7-5-17)15-29-10-12-30-16-24(29)8-9-24/h4-7,14,26H,2-3,8-13,15-16H2,1H3,(H2,25,27,28)
InChIKeySHBYZKYOWATYKF-UHFFFAOYSA-N
XLogP3.67
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
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-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900096
7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900041
(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
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 162353730
[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175594964
8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226774
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 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) is 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCOCC45CC5)cc3)c2n1.
What is the InChIKey of 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is SHBYZKYOWATYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-2-3-11-31-23-27-20-19(14-26-21(20)22(25)28-23)13-17-4-6-18(7-5-17)15-29-10-12-30-16-24(29)8-9-24/h4-7,14,26H,2-3,8-13,15-16H2,1H3,(H2,25,27,28).
What are the key properties of 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 421.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 146846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).