(1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol

C25H27N7O3 — CID 90027767

IUPAC(1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol
SMILESC[C@H](O)C1CN(c2ccc(Nc3nc(-c4cnc5c(c4)NCCO5)cn4ccnc34)cc2)CCO1
InChIInChI=1S/C25H27N7O3/c1-16(33)22-15-31(9-11-34-22)19-4-2-18(3-5-19)29-23-24-27-6-8-32(24)14-21(30-23)17-12-20-25(28-13-17)35-10-7-26-20/h2-6,8,12-14,16,22,26,33H,7,9-11,15H2,1H3,(H,29,30)/t16-,22?/m0/s1
InChIKeySQJCMKNJWDSIDH-CISYCMJJSA-N
MW473.54 g/mol
LogP2.93
Rot. Bonds5

About (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol

(1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol (PubChem CID 90027767) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol
PubChem CID90027767
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name(1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol
SMILESC[C@H](O)C1CN(c2ccc(Nc3nc(-c4cnc5c(c4)NCCO5)cn4ccnc34)cc2)CCO1
InChIInChI=1S/C25H27N7O3/c1-16(33)22-15-31(9-11-34-22)19-4-2-18(3-5-19)29-23-24-27-6-8-32(24)14-21(30-23)17-12-20-25(28-13-17)35-10-7-26-20/h2-6,8,12-14,16,22,26,33H,7,9-11,15H2,1H3,(H,29,30)/t16-,22?/m0/s1
InChIKeySQJCMKNJWDSIDH-CISYCMJJSA-N
XLogP2.93
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol?
The IUPAC name of (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol (CID 90027767) is (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol?
The canonical SMILES for (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol is C[C@H](O)C1CN(c2ccc(Nc3nc(-c4cnc5c(c4)NCCO5)cn4ccnc34)cc2)CCO1.
What is the InChIKey of (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol?
The InChIKey is SQJCMKNJWDSIDH-CISYCMJJSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-16(33)22-15-31(9-11-34-22)19-4-2-18(3-5-19)29-23-24-27-6-8-32(24)14-21(30-23)17-12-20-25(28-13-17)35-10-7-26-20/h2-6,8,12-14,16,22,26,33H,7,9-11,15H2,1H3,(H,29,30)/t16-,22?/m0/s1.
What are the key properties of (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol?
(1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol has a molecular weight of 473.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[4-[[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]ethanol is sourced from PubChem (CID 90027767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).