4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

C20H30N6O2 — CID 140874913

IUPAC4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(CCC(O)C3CCN(C)CC3)c2n1
InChIInChI=1S/C20H30N6O2/c1-3-4-11-28-20-24-17-14(15(12-21)23-18(17)19(22)25-20)5-6-16(27)13-7-9-26(2)10-8-13/h13,16,23,27H,3-11H2,1-2H3,(H2,22,24,25)
InChIKeyHNCYDBMPUVHBIU-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.23
Rot. Bonds8

About 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 140874913) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
PubChem CID140874913
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(CCC(O)C3CCN(C)CC3)c2n1
InChIInChI=1S/C20H30N6O2/c1-3-4-11-28-20-24-17-14(15(12-21)23-18(17)19(22)25-20)5-6-16(27)13-7-9-26(2)10-8-13/h13,16,23,27H,3-11H2,1-2H3,(H2,22,24,25)
InChIKeyHNCYDBMPUVHBIU-UHFFFAOYSA-N
XLogP2.23
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile 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

4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 121463477
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride
CID 134539331
4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 163611164
(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
6-amino-9-[1,5-bis(1-propylpiperidin-4-yl)pentyl]-2-butoxy-7H-purin-8-one
CID 67184163
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
2-butoxy-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146188042
(1S)-1-(1-methylpiperidin-4-yl)ethane-1,2-diol
CID 143640316
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854
6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 67233134

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 140874913) is 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is CCCCOc1nc(N)c2[nH]c(C#N)c(CCC(O)C3CCN(C)CC3)c2n1.
What is the InChIKey of 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is HNCYDBMPUVHBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-3-4-11-28-20-24-17-14(15(12-21)23-18(17)19(22)25-20)5-6-16(27)13-7-9-26(2)10-8-13/h13,16,23,27H,3-11H2,1-2H3,(H2,22,24,25).
What are the key properties of 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 386.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 140874913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).