6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

C26H26N10O2 — CID 167318906

IUPAC6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCN5CCOC[C@H]5C4)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C26H26N10O2/c1-17-10-18(2-3-22(17)38-20-4-5-36-23(11-20)29-16-31-36)32-25-24-21(28-15-30-25)12-27-26(33-24)35-7-6-34-8-9-37-14-19(34)13-35/h2-5,10-12,15-16,19H,6-9,13-14H2,1H3,(H,28,30,32)/t19-/m1/s1
InChIKeySAIZAWVPPUELFU-LJQANCHMSA-N
MW510.56 g/mol
LogP2.83
Rot. Bonds5

About 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318906) has the molecular formula C26H26N10O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318906
Molecular FormulaC26H26N10O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCN5CCOC[C@H]5C4)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C26H26N10O2/c1-17-10-18(2-3-22(17)38-20-4-5-36-23(11-20)29-16-31-36)32-25-24-21(28-15-30-25)12-27-26(33-24)35-7-6-34-8-9-37-14-19(34)13-35/h2-5,10-12,15-16,19H,6-9,13-14H2,1H3,(H,28,30,32)/t19-/m1/s1
InChIKeySAIZAWVPPUELFU-LJQANCHMSA-N
XLogP2.83
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318906) is 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCN5CCOC[C@H]5C4)nc23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is SAIZAWVPPUELFU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N10O2/c1-17-10-18(2-3-22(17)38-20-4-5-36-23(11-20)29-16-31-36)32-25-24-21(28-15-30-25)12-27-26(33-24)35-7-6-34-8-9-37-14-19(34)13-35/h2-5,10-12,15-16,19H,6-9,13-14H2,1H3,(H,28,30,32)/t19-/m1/s1.
What are the key properties of 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 510.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).