4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine

C27H30Cl2N6O3 — CID 171498650

IUPAC4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine
SMILESClc1cc(Cl)cc(-c2cc(CN3CCOCC3)cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)n2)c1
InChIInChI=1S/C27H30Cl2N6O3/c28-21-11-20(12-22(29)13-21)25-9-19(16-33-5-7-36-8-6-33)10-26(32-25)38-24-14-30-27(31-15-24)35-3-1-34(2-4-35)23-17-37-18-23/h9-15,23H,1-8,16-18H2
InChIKeyQBNWDSMMBZVYDQ-UHFFFAOYSA-N
MW557.48 g/mol
LogP3.99
Rot. Bonds7

About 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine

4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine (PubChem CID 171498650) has the molecular formula C27H30Cl2N6O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine
PubChem CID171498650
Molecular FormulaC27H30Cl2N6O3
Molecular Weight557.48 g/mol
Exact Mass556.18
IUPAC Name4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine
SMILESClc1cc(Cl)cc(-c2cc(CN3CCOCC3)cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)n2)c1
InChIInChI=1S/C27H30Cl2N6O3/c28-21-11-20(12-22(29)13-21)25-9-19(16-33-5-7-36-8-6-33)10-26(32-25)38-24-14-30-27(31-15-24)35-3-1-34(2-4-35)23-17-37-18-23/h9-15,23H,1-8,16-18H2
InChIKeyQBNWDSMMBZVYDQ-UHFFFAOYSA-N
XLogP3.99
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine (CID 171498650) is 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine is Clc1cc(Cl)cc(-c2cc(CN3CCOCC3)cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)n2)c1.
What is the InChIKey of 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine?
The InChIKey is QBNWDSMMBZVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O3/c28-21-11-20(12-22(29)13-21)25-9-19(16-33-5-7-36-8-6-33)10-26(32-25)38-24-14-30-27(31-15-24)35-3-1-34(2-4-35)23-17-37-18-23/h9-15,23H,1-8,16-18H2.
What are the key properties of 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine?
4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine has a molecular weight of 557.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]morpholine is sourced from PubChem (CID 171498650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).