(3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol

C26H28N6O2 — CID 59473312

IUPAC(3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2ccc(Nc3nc(-c4ccc5c(c4)OCCN5)cn4ccnc34)cc2)C1
InChIInChI=1S/C26H28N6O2/c1-26(33)9-2-12-32(17-26)20-6-4-19(5-7-20)29-24-25-28-10-13-31(25)16-22(30-24)18-3-8-21-23(15-18)34-14-11-27-21/h3-8,10,13,15-16,27,33H,2,9,11-12,14,17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyXEAJQKWPBJMMJI-SANMLTNESA-N
MW456.55 g/mol
LogP4.30
Rot. Bonds4

About (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol

(3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol (PubChem CID 59473312) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol
PubChem CID59473312
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2ccc(Nc3nc(-c4ccc5c(c4)OCCN5)cn4ccnc34)cc2)C1
InChIInChI=1S/C26H28N6O2/c1-26(33)9-2-12-32(17-26)20-6-4-19(5-7-20)29-24-25-28-10-13-31(25)16-22(30-24)18-3-8-21-23(15-18)34-14-11-27-21/h3-8,10,13,15-16,27,33H,2,9,11-12,14,17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyXEAJQKWPBJMMJI-SANMLTNESA-N
XLogP4.30
TPSA86.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
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 (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol?
The IUPAC name of (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol (CID 59473312) is (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol is C[C@]1(O)CCCN(c2ccc(Nc3nc(-c4ccc5c(c4)OCCN5)cn4ccnc34)cc2)C1.
What is the InChIKey of (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol?
The InChIKey is XEAJQKWPBJMMJI-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N6O2/c1-26(33)9-2-12-32(17-26)20-6-4-19(5-7-20)29-24-25-28-10-13-31(25)16-22(30-24)18-3-8-21-23(15-18)34-14-11-27-21/h3-8,10,13,15-16,27,33H,2,9,11-12,14,17H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol?
(3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol has a molecular weight of 456.55 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 59473312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).