[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C24H26N8O — CID 156704688

IUPAC[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29)
InChIKeyQFOLIEMAGXRGHA-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.54
Rot. Bonds5

About [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 156704688) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID156704688
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29)
InChIKeyQFOLIEMAGXRGHA-UHFFFAOYSA-N
XLogP3.54
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 156704688) is [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QFOLIEMAGXRGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-16-14-25-24(29-22(16)27-20-8-5-18-15-26-30-21(18)13-20)28-19-6-3-17(4-7-19)23(33)32-11-9-31(2)10-12-32/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 442.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 156704688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).