N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine

C22H30ClN7O — CID 69369747

IUPACN-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCN[C@H](C)C3)nc(Nc3cccc(Cl)c3)c21
InChIInChI=1S/C22H30ClN7O/c1-4-18-19-20(30(28-18)11-12-31-5-2)21(25-17-8-6-7-16(23)13-17)27-22(26-19)29-10-9-24-15(3)14-29/h6-8,13,15,24H,4-5,9-12,14H2,1-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyWNNKNOUFHQVNDZ-OAHLLOKOSA-N
MW443.98 g/mol
LogP3.62
Rot. Bonds8

About N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine

N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69369747) has the molecular formula C22H30ClN7O and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69369747
Molecular FormulaC22H30ClN7O
Molecular Weight443.98 g/mol
Exact Mass443.22
IUPAC NameN-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCN[C@H](C)C3)nc(Nc3cccc(Cl)c3)c21
InChIInChI=1S/C22H30ClN7O/c1-4-18-19-20(30(28-18)11-12-31-5-2)21(25-17-8-6-7-16(23)13-17)27-22(26-19)29-10-9-24-15(3)14-29/h6-8,13,15,24H,4-5,9-12,14H2,1-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyWNNKNOUFHQVNDZ-OAHLLOKOSA-N
XLogP3.62
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 69369747) is N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CCN[C@H](C)C3)nc(Nc3cccc(Cl)c3)c21.
What is the InChIKey of N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WNNKNOUFHQVNDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30ClN7O/c1-4-18-19-20(30(28-18)11-12-31-5-2)21(25-17-8-6-7-16(23)13-17)27-22(26-19)29-10-9-24-15(3)14-29/h6-8,13,15,24H,4-5,9-12,14H2,1-3H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 443.98 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(2-ethoxyethyl)-3-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69369747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).