N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine

C23H22N6O — CID 137381917

IUPACN-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
SMILESCC(C)NCc1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2o1
InChIInChI=1S/C23H22N6O/c1-14(2)25-13-19-10-15-3-4-16(11-21(15)30-19)23-24-8-7-22(28-23)27-18-5-6-20-17(9-18)12-26-29-20/h3-12,14,25H,13H2,1-2H3,(H,26,29)(H,24,27,28)
InChIKeyHPWWOXWMRKRJAU-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.01
Rot. Bonds6

About N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine

N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine (PubChem CID 137381917) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
PubChem CID137381917
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
SMILESCC(C)NCc1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2o1
InChIInChI=1S/C23H22N6O/c1-14(2)25-13-19-10-15-3-4-16(11-21(15)30-19)23-24-8-7-22(28-23)27-18-5-6-20-17(9-18)12-26-29-20/h3-12,14,25H,13H2,1-2H3,(H,26,29)(H,24,27,28)
InChIKeyHPWWOXWMRKRJAU-UHFFFAOYSA-N
XLogP5.01
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The IUPAC name of N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine (CID 137381917) is N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine is CC(C)NCc1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2o1.
What is the InChIKey of N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The InChIKey is HPWWOXWMRKRJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14(2)25-13-19-10-15-3-4-16(11-21(15)30-19)23-24-8-7-22(28-23)27-18-5-6-20-17(9-18)12-26-29-20/h3-12,14,25H,13H2,1-2H3,(H,26,29)(H,24,27,28).
What are the key properties of N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine has a molecular weight of 398.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine is sourced from PubChem (CID 137381917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).