4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide

C25H28N8O2 — CID 170248908

IUPAC4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NCNC3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2/c1-16-13-26-25(32-23(16)30-21-7-4-18-14-29-33-22(18)12-21)31-20-5-2-17(3-6-20)24(34)28-15-27-19-8-10-35-11-9-19/h2-7,12-14,19,27H,8-11,15H2,1H3,(H,28,34)(H,29,33)(H2,26,30,31,32)
InChIKeyFCXBCBKHYCKNPY-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.60
Rot. Bonds8

About 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide

4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide (PubChem CID 170248908) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide
PubChem CID170248908
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NCNC3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2/c1-16-13-26-25(32-23(16)30-21-7-4-18-14-29-33-22(18)12-21)31-20-5-2-17(3-6-20)24(34)28-15-27-19-8-10-35-11-9-19/h2-7,12-14,19,27H,8-11,15H2,1H3,(H,28,34)(H,29,33)(H2,26,30,31,32)
InChIKeyFCXBCBKHYCKNPY-UHFFFAOYSA-N
XLogP3.60
TPSA128.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide?
The IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide (CID 170248908) is 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide.
What is the SMILES notation for 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide?
The canonical SMILES for 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide is Cc1cnc(Nc2ccc(C(=O)NCNC3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide?
The InChIKey is FCXBCBKHYCKNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-16-13-26-25(32-23(16)30-21-7-4-18-14-29-33-22(18)12-21)31-20-5-2-17(3-6-20)24(34)28-15-27-19-8-10-35-11-9-19/h2-7,12-14,19,27H,8-11,15H2,1H3,(H,28,34)(H,29,33)(H2,26,30,31,32).
What are the key properties of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide?
4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-[(oxan-4-ylamino)methyl]benzamide is sourced from PubChem (CID 170248908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).