2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol

C28H35N7O — CID 155146976

IUPAC2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C28H35N7O/c1-19(2)23-17-20-18-29-27(30-21-9-11-22(12-10-21)34-15-13-33(5)14-16-34)32-26(20)35(23)25-8-6-7-24(31-25)28(3,4)36/h6-12,17-19,36H,13-16H2,1-5H3,(H,29,30,32)
InChIKeyINGBVPYGAUDLJB-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.66
Rot. Bonds6

About 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol

2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol (PubChem CID 155146976) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
PubChem CID155146976
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C28H35N7O/c1-19(2)23-17-20-18-29-27(30-21-9-11-22(12-10-21)34-15-13-33(5)14-16-34)32-26(20)35(23)25-8-6-7-24(31-25)28(3,4)36/h6-12,17-19,36H,13-16H2,1-5H3,(H,29,30,32)
InChIKeyINGBVPYGAUDLJB-UHFFFAOYSA-N
XLogP4.66
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol (CID 155146976) is 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol is CC(C)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is INGBVPYGAUDLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-19(2)23-17-20-18-29-27(30-21-9-11-22(12-10-21)34-15-13-33(5)14-16-34)32-26(20)35(23)25-8-6-7-24(31-25)28(3,4)36/h6-12,17-19,36H,13-16H2,1-5H3,(H,29,30,32).
What are the key properties of 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?
2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 485.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).