1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

C21H25N7O — CID 71698733

IUPAC1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)CCN4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C21H25N7O/c1-14-16(10-27-12-18(29)13-27)11-28(25-14)20-5-7-22-21(24-20)23-17-3-4-19-15(9-17)6-8-26(19)2/h3-5,7,9,11,18,29H,6,8,10,12-13H2,1-2H3,(H,22,23,24)
InChIKeyIJJKKRRCZHRISP-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.88
Rot. Bonds5

About 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol (PubChem CID 71698733) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
PubChem CID71698733
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)CCN4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C21H25N7O/c1-14-16(10-27-12-18(29)13-27)11-28(25-14)20-5-7-22-21(24-20)23-17-3-4-19-15(9-17)6-8-26(19)2/h3-5,7,9,11,18,29H,6,8,10,12-13H2,1-2H3,(H,22,23,24)
InChIKeyIJJKKRRCZHRISP-UHFFFAOYSA-N
XLogP1.88
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.88
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 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol (CID 71698733) is 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)CCN4C)n2)cc1CN1CC(O)C1.
What is the InChIKey of 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The InChIKey is IJJKKRRCZHRISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-14-16(10-27-12-18(29)13-27)11-28(25-14)20-5-7-22-21(24-20)23-17-3-4-19-15(9-17)6-8-26(19)2/h3-5,7,9,11,18,29H,6,8,10,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol has a molecular weight of 391.48 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 71698733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).