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

C25H23ClN10O2 — CID 167318597

IUPAC6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cnc(N4CCN5CCOC[C@H]5C4)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C25H23ClN10O2/c26-19-9-16(1-2-21(19)38-18-3-4-36-22(10-18)29-15-31-36)32-24-23-20(28-14-30-24)11-27-25(33-23)35-6-5-34-7-8-37-13-17(34)12-35/h1-4,9-11,14-15,17H,5-8,12-13H2,(H,28,30,32)/t17-/m1/s1
InChIKeyRPBHPGNRGAXEPS-QGZVFWFLSA-N
MW530.98 g/mol
LogP3.17
Rot. Bonds5

About 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-chloro-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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318597) has the molecular formula C25H23ClN10O2 and a molecular weight of 530.98 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-chloro-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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318597
Molecular FormulaC25H23ClN10O2
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Name6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cnc(N4CCN5CCOC[C@H]5C4)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C25H23ClN10O2/c26-19-9-16(1-2-21(19)38-18-3-4-36-22(10-18)29-15-31-36)32-24-23-20(28-14-30-24)11-27-25(33-23)35-6-5-34-7-8-37-13-17(34)12-35/h1-4,9-11,14-15,17H,5-8,12-13H2,(H,28,30,32)/t17-/m1/s1
InChIKeyRPBHPGNRGAXEPS-QGZVFWFLSA-N
XLogP3.17
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 53.17
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-chloro-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-chloro-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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318597) is 6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[3-chloro-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-chloro-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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is Clc1cc(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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is RPBHPGNRGAXEPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23ClN10O2/c26-19-9-16(1-2-21(19)38-18-3-4-36-22(10-18)29-15-31-36)32-24-23-20(28-14-30-24)11-27-25(33-23)35-6-5-34-7-8-37-13-17(34)12-35/h1-4,9-11,14-15,17H,5-8,12-13H2,(H,28,30,32)/t17-/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-chloro-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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 530.98 g/mol, XLogP of 3.17, 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-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).