1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one

C22H22N6O2 — CID 10272459

IUPAC1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C22H22N6O2/c1-4-19(29)14-5-8-20(30-3)18(11-14)25-22-23-10-9-21(26-22)24-15-6-7-16-13(2)27-28-17(16)12-15/h5-12H,4H2,1-3H3,(H,27,28)(H2,23,24,25,26)
InChIKeyBPGZHRULBGZUFP-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.75
Rot. Bonds7

About 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one

1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one (PubChem CID 10272459) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one
PubChem CID10272459
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1
InChIInChI=1S/C22H22N6O2/c1-4-19(29)14-5-8-20(30-3)18(11-14)25-22-23-10-9-21(26-22)24-15-6-7-16-13(2)27-28-17(16)12-15/h5-12H,4H2,1-3H3,(H,27,28)(H2,23,24,25,26)
InChIKeyBPGZHRULBGZUFP-UHFFFAOYSA-N
XLogP4.75
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
The IUPAC name of 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one (CID 10272459) is 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one is CCC(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1.
What is the InChIKey of 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
The InChIKey is BPGZHRULBGZUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-4-19(29)14-5-8-20(30-3)18(11-14)25-22-23-10-9-21(26-22)24-15-6-7-16-13(2)27-28-17(16)12-15/h5-12H,4H2,1-3H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one?
1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one has a molecular weight of 402.46 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[4-[(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 10272459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).