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

C28H35N7O — CID 155147195

IUPAC2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
SMILESCCCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C28H35N7O/c1-5-7-23-18-20-19-29-27(30-21-10-12-22(13-11-21)34-16-14-33(4)15-17-34)32-26(20)35(23)25-9-6-8-24(31-25)28(2,3)36/h6,8-13,18-19,36H,5,7,14-17H2,1-4H3,(H,29,30,32)
InChIKeyRWSMWULZAUWEOZ-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.49
Rot. Bonds7

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

2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol (PubChem CID 155147195) 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-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
PubChem CID155147195
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
SMILESCCCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C28H35N7O/c1-5-7-23-18-20-19-29-27(30-21-10-12-22(13-11-21)34-16-14-33(4)15-17-34)32-26(20)35(23)25-9-6-8-24(31-25)28(2,3)36/h6,8-13,18-19,36H,5,7,14-17H2,1-4H3,(H,29,30,32)
InChIKeyRWSMWULZAUWEOZ-UHFFFAOYSA-N
XLogP4.49
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[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-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol (CID 155147195) is 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[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-propylpyrrolo[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-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol is CCCc1cc2cnc(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-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is RWSMWULZAUWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-5-7-23-18-20-19-29-27(30-21-10-12-22(13-11-21)34-16-14-33(4)15-17-34)32-26(20)35(23)25-9-6-8-24(31-25)28(2,3)36/h6,8-13,18-19,36H,5,7,14-17H2,1-4H3,(H,29,30,32).
What are the key properties of 2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?
2-[6-[2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 485.64 g/mol, XLogP of 4.49, 7 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-propylpyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155147195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).