4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H25N7O2 — CID 155109125

IUPAC4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(Nc2ccc(N3CCCC3=O)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C22H25N7O2/c1-3-4-9-24-20-19-14(12-23)13-25-21(19)28-22(27-20)26-16-8-7-15(11-17(16)31-2)29-10-5-6-18(29)30/h7-8,11,13H,3-6,9-10H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyLXUMGRUQAVJYAW-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.92
Rot. Bonds8

About 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155109125) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155109125
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(Nc2ccc(N3CCCC3=O)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C22H25N7O2/c1-3-4-9-24-20-19-14(12-23)13-25-21(19)28-22(27-20)26-16-8-7-15(11-17(16)31-2)29-10-5-6-18(29)30/h7-8,11,13H,3-6,9-10H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyLXUMGRUQAVJYAW-UHFFFAOYSA-N
XLogP3.92
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155109125) is 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCCCNc1nc(Nc2ccc(N3CCCC3=O)cc2OC)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is LXUMGRUQAVJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-3-4-9-24-20-19-14(12-23)13-25-21(19)28-22(27-20)26-16-8-7-15(11-17(16)31-2)29-10-5-6-18(29)30/h7-8,11,13H,3-6,9-10H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155109125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).